(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide

C185H280N20O25 — CID 160961097

IUPAC(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
SMILESC#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#CC)NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1.C#CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#CC)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1
InChIInChI=1S/2C38H58N4O5.2C37H56N4O5.C35H52N4O5/c2*1-7-11-22-33(43)36(45)32(26-29-20-16-13-17-21-29)39-38(47)35(30(8-2)9-3)40-37(46)31(25-28-18-14-12-15-19-28)27-34(44)42(6)24-23-41(5)10-4;1-7-10-21-32(42)35(44)31(25-28-19-15-12-16-20-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-17-13-11-14-18-27)26-33(43)41(6)23-22-40(4)5;1-6-9-21-31(37(46)39-32(26-29-19-15-12-16-20-29)35(44)33(42)22-10-7-2)38-36(45)30(25-28-17-13-11-14-18-28)27-34(43)41(5)24-23-40(4)8-3;1-6-8-20-29(35(44)37-30(33(42)31(40)15-7-2)24-27-18-13-10-14-19-27)36-34(43)28(23-26-16-11-9-12-17-26)25-32(41)39(5)22-21-38(3)4/h2*1-2,12,14-15,18-19,29-33,35-36,43,45H,9-11,13,16-17,20-27H2,3-6H3,(H,39,47)(H,40,46);1-2,11,13-14,17-18,28-32,34-35,42,44H,9-10,12,15-16,19-26H2,3-6H3,(H,38,46)(H,39,45);2,11,13-14,17-18,29-33,35,42,44H,8,10,12,15-16,19-27H2,1,3-5H3,(H,38,45)(H,39,46);2,9,11-12,16-17,27-31,33,40,42H,10,13-15,18-25H2,1,3-5H3,(H,36,43)(H,37,44)/t2*30?,31-,32+,33+,35+,36-;29?,30-,31+,32+,34+,35-;30-,31+,32+,33+,35-;28-,29+,30+,31+,33-/m11111/s1
InChIKeySXADZVCBPCVRGO-SWDQETKZSA-N
MW3184.39 g/mol
LogP15.24
Rot. Bonds95

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide (PubChem CID 160961097) has the molecular formula C185H280N20O25 and a molecular weight of 3184.39 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
PubChem CID160961097
Molecular FormulaC185H280N20O25
Molecular Weight3184.39 g/mol
Exact Mass3182.13
IUPAC Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
SMILESC#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#CC)NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1.C#CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#CC)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1
InChIInChI=1S/2C38H58N4O5.2C37H56N4O5.C35H52N4O5/c2*1-7-11-22-33(43)36(45)32(26-29-20-16-13-17-21-29)39-38(47)35(30(8-2)9-3)40-37(46)31(25-28-18-14-12-15-19-28)27-34(44)42(6)24-23-41(5)10-4;1-7-10-21-32(42)35(44)31(25-28-19-15-12-16-20-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-17-13-11-14-18-27)26-33(43)41(6)23-22-40(4)5;1-6-9-21-31(37(46)39-32(26-29-19-15-12-16-20-29)35(44)33(42)22-10-7-2)38-36(45)30(25-28-17-13-11-14-18-28)27-34(43)41(5)24-23-40(4)8-3;1-6-8-20-29(35(44)37-30(33(42)31(40)15-7-2)24-27-18-13-10-14-19-27)36-34(43)28(23-26-16-11-9-12-17-26)25-32(41)39(5)22-21-38(3)4/h2*1-2,12,14-15,18-19,29-33,35-36,43,45H,9-11,13,16-17,20-27H2,3-6H3,(H,39,47)(H,40,46);1-2,11,13-14,17-18,28-32,34-35,42,44H,9-10,12,15-16,19-26H2,3-6H3,(H,38,46)(H,39,45);2,11,13-14,17-18,29-33,35,42,44H,8,10,12,15-16,19-27H2,1,3-5H3,(H,38,45)(H,39,46);2,9,11-12,16-17,27-31,33,40,42H,10,13-15,18-25H2,1,3-5H3,(H,36,43)(H,37,44)/t2*30?,31-,32+,33+,35+,36-;29?,30-,31+,32+,34+,35-;30-,31+,32+,33+,35-;28-,29+,30+,31+,33-/m11111/s1
InChIKeySXADZVCBPCVRGO-SWDQETKZSA-N
XLogP15.24
TPSA611.05 Ų
H-Bond Donors20
H-Bond Acceptors30
Rotatable Bonds95
Heavy Atoms230
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003184.39
LogP ≤ 515.24
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide (CID 160961097) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide is C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)CC.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#CC)NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1.C#CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#CC)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
The InChIKey is SXADZVCBPCVRGO-SWDQETKZSA-N. The full InChI is InChI=1S/2C38H58N4O5.2C37H56N4O5.C35H52N4O5/c2*1-7-11-22-33(43)36(45)32(26-29-20-16-13-17-21-29)39-38(47)35(30(8-2)9-3)40-37(46)31(25-28-18-14-12-15-19-28)27-34(44)42(6)24-23-41(5)10-4;1-7-10-21-32(42)35(44)31(25-28-19-15-12-16-20-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-17-13-11-14-18-27)26-33(43)41(6)23-22-40(4)5;1-6-9-21-31(37(46)39-32(26-29-19-15-12-16-20-29)35(44)33(42)22-10-7-2)38-36(45)30(25-28-17-13-11-14-18-28)27-34(43)41(5)24-23-40(4)8-3;1-6-8-20-29(35(44)37-30(33(42)31(40)15-7-2)24-27-18-13-10-14-19-27)36-34(43)28(23-26-16-11-9-12-17-26)25-32(41)39(5)22-21-38(3)4/h2*1-2,12,14-15,18-19,29-33,35-36,43,45H,9-11,13,16-17,20-27H2,3-6H3,(H,39,47)(H,40,46);1-2,11,13-14,17-18,28-32,34-35,42,44H,9-10,12,15-16,19-26H2,3-6H3,(H,38,46)(H,39,45);2,11,13-14,17-18,29-33,35,42,44H,8,10,12,15-16,19-27H2,1,3-5H3,(H,38,45)(H,39,46);2,9,11-12,16-17,27-31,33,40,42H,10,13-15,18-25H2,1,3-5H3,(H,36,43)(H,37,44)/t2*30?,31-,32+,33+,35+,36-;29?,30-,31+,32+,34+,35-;30-,31+,32+,33+,35-;28-,29+,30+,31+,33-/m11111/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide has a molecular weight of 3184.39 g/mol, XLogP of 15.24, 95 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;bis((2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide);(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 160961097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).