tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate

C40H66N6O7 — CID 166058150

IUPACtert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(CC)[C@@H](Cc1ccc(C)cc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C40H66N6O7/c1-14-27(6)34(42-35(48)30(41-11)22-25(3)4)39(52)44(13)28(7)36(49)46-21-20-31(46)38(51)45(15-2)32(23-29-18-16-26(5)17-19-29)37(50)43(12)24-33(47)53-40(8,9)10/h16-19,25,27-28,30-32,34,41H,14-15,20-24H2,1-13H3,(H,42,48)/t27-,28-,30-,31-,32-,34-/m0/s1
InChIKeyKOQKXOSZXWDHTB-CKVSJICBSA-N
MW743.00 g/mol
LogP3.17
Rot. Bonds18

About tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate

tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate (PubChem CID 166058150) has the molecular formula C40H66N6O7 and a molecular weight of 743.00 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate
PubChem CID166058150
Molecular FormulaC40H66N6O7
Molecular Weight743.00 g/mol
Exact Mass742.50
IUPAC Nametert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(CC)[C@@H](Cc1ccc(C)cc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C40H66N6O7/c1-14-27(6)34(42-35(48)30(41-11)22-25(3)4)39(52)44(13)28(7)36(49)46-21-20-31(46)38(51)45(15-2)32(23-29-18-16-26(5)17-19-29)37(50)43(12)24-33(47)53-40(8,9)10/h16-19,25,27-28,30-32,34,41H,14-15,20-24H2,1-13H3,(H,42,48)/t27-,28-,30-,31-,32-,34-/m0/s1
InChIKeyKOQKXOSZXWDHTB-CKVSJICBSA-N
XLogP3.17
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.00
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate with MolForge

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Related Compounds

tert-butyl 2-[methyl-[(2S)-2-[methyl-[(2S)-1-[(2S)-2-(methylamino)propanoyl]azetidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175780759
tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate
CID 171514190
benzyl (2S)-2-[[1-[[(1S)-1-cyclopentyl-2-[[(3S)-1-[[(4S,7S,8S)-7-[[(2S)-1-[(2S)-2-[ethyl-[(2S)-1-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamoyl]azetidin-1-yl]-1-oxopropan-2-yl]-methylcarbamoyl]-2,8-dimethyl-5-oxodecan-4-yl]-methylamino]-1,4-dioxopentan-3-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carboxylate;2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoyl]-methylamino]-7-methyl-4-oxooctanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
CID 167598590
(3S)-3-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]propanoyl]-methylamino]acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 167060654
tert-butyl 2-[(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-ethylamino]-7-methyl-2-oxo-3,4-dihydroquinolin-1-yl]acetate
CID 167226763
tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18020855
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020848
(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,4S)-4-[(3R,4S,5S)-3-hydroxy-4-[[(2R,3S)-3-hydroxy-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-methylheptanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid
CID 162961246
(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid
CID 175944741
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752256
[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate
CID 147848620
tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate
CID 171514239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate (CID 166058150) is tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(CC)[C@@H](Cc1ccc(C)cc1)C(=O)N(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate?
The InChIKey is KOQKXOSZXWDHTB-CKVSJICBSA-N. The full InChI is InChI=1S/C40H66N6O7/c1-14-27(6)34(42-35(48)30(41-11)22-25(3)4)39(52)44(13)28(7)36(49)46-21-20-31(46)38(51)45(15-2)32(23-29-18-16-26(5)17-19-29)37(50)43(12)24-33(47)53-40(8,9)10/h16-19,25,27-28,30-32,34,41H,14-15,20-24H2,1-13H3,(H,42,48)/t27-,28-,30-,31-,32-,34-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate?
tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate has a molecular weight of 743.00 g/mol, XLogP of 3.17, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[ethyl-[(2S)-1-[(2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]-methylamino]acetate is sourced from PubChem (CID 166058150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).