(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide

C30H43N7O6 — CID 168932459

IUPAC(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide
SMILESCCNC(=O)C(O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(CC(C)C2)C3)c1=O
InChIInChI=1S/C30H43N7O6/c1-4-32-28(42)24(38)10-9-21(33-27(41)23-16-31-18-36(23)3)26(40)34-22-8-6-12-37(29(22)43)17-25(39)35-30-11-5-7-20(15-30)13-19(2)14-30/h6,8,12,16,18-21,24,38H,4-5,7,9-11,13-15,17H2,1-3H3,(H,32,42)(H,33,41)(H,34,40)(H,35,39)/t19?,20?,21-,24?,30?/m0/s1
InChIKeyXFDDYKKYZYTWDD-KZXUXKOPSA-N
MW597.72 g/mol
LogP1.07
Rot. Bonds12

About (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide

(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide (PubChem CID 168932459) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide.

Molecular Properties

Compound Name(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide
PubChem CID168932459
Molecular FormulaC30H43N7O6
Molecular Weight597.72 g/mol
Exact Mass597.33
IUPAC Name(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide
SMILESCCNC(=O)C(O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(CC(C)C2)C3)c1=O
InChIInChI=1S/C30H43N7O6/c1-4-32-28(42)24(38)10-9-21(33-27(41)23-16-31-18-36(23)3)26(40)34-22-8-6-12-37(29(22)43)17-25(39)35-30-11-5-7-20(15-30)13-19(2)14-30/h6,8,12,16,18-21,24,38H,4-5,7,9-11,13-15,17H2,1-3H3,(H,32,42)(H,33,41)(H,34,40)(H,35,39)/t19?,20?,21-,24?,30?/m0/s1
InChIKeyXFDDYKKYZYTWDD-KZXUXKOPSA-N
XLogP1.07
TPSA176.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide with MolForge

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Launch Full Analysis

Related Compounds

(5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide
CID 168932488
N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide
CID 170188454
methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 166455183
(2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide
CID 167291432
2-(3-amino-2-oxo-1-pyridinyl)-N-(3-methyl-1-bicyclo[3.3.1]nonanyl)acetamide
CID 167291366
(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl cyanide
CID 135199823
methyl 2-[[(5S)-6-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-5-[(3-methylimidazole-4-carbonyl)amino]-2,6-dioxohexanoyl]amino]acetate
CID 135199878
N-[(2S)-1-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-methylimidazol-4-yl)-1,5,6-trioxohexan-2-yl]-3-methylimidazole-4-carboxamide
CID 135186729
N-[(Z,2S)-1-[[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-formyl-7-methoxy-1-oxohept-5-en-2-yl]-3-methylimidazole-4-carboxamide
CID 174032519
(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide
CID 167291386
(2S)-N'-ethyl-N-[1-[2-[(3-ethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[1-(2-methylpropyl)imidazole-4-carbonyl]amino]-5-oxohexanediamide
CID 166455272
propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate
CID 166454902

Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide?
The IUPAC name of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide (CID 168932459) is (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide.
What is the SMILES notation for (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide?
The canonical SMILES for (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide is CCNC(=O)C(O)CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(CC(C)C2)C3)c1=O.
What is the InChIKey of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide?
The InChIKey is XFDDYKKYZYTWDD-KZXUXKOPSA-N. The full InChI is InChI=1S/C30H43N7O6/c1-4-32-28(42)24(38)10-9-21(33-27(41)23-16-31-18-36(23)3)26(40)34-22-8-6-12-37(29(22)43)17-25(39)35-30-11-5-7-20(15-30)13-19(2)14-30/h6,8,12,16,18-21,24,38H,4-5,7,9-11,13-15,17H2,1-3H3,(H,32,42)(H,33,41)(H,34,40)(H,35,39)/t19?,20?,21-,24?,30?/m0/s1.
What are the key properties of (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide?
(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide has a molecular weight of 597.72 g/mol, XLogP of 1.07, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide is sourced from PubChem (CID 168932459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).