7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide

C29H36N8O4 — CID 140634923

IUPAC7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC1CCc2ccn3c2C1C(=O)CC(C(=O)NCc1nn[nH]n1)C3
InChIInChI=1S/C29H36N8O4/c1-3-17(2)26(32-24(39)13-18-7-5-4-6-8-18)29(41)31-21-10-9-19-11-12-37-16-20(14-22(38)25(21)27(19)37)28(40)30-15-23-33-35-36-34-23/h4-8,11-12,17,20-21,25-26H,3,9-10,13-16H2,1-2H3,(H,30,40)(H,31,41)(H,32,39)(H,33,34,35,36)/t17-,20?,21?,25?,26-/m0/s1
InChIKeyNVUJXBSCSUMMLI-LKPNQPAPSA-N
MW560.66 g/mol
LogP1.19
Rot. Bonds10

About 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide

7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide (PubChem CID 140634923) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide.

Molecular Properties

Compound Name7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide
PubChem CID140634923
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC1CCc2ccn3c2C1C(=O)CC(C(=O)NCc1nn[nH]n1)C3
InChIInChI=1S/C29H36N8O4/c1-3-17(2)26(32-24(39)13-18-7-5-4-6-8-18)29(41)31-21-10-9-19-11-12-37-16-20(14-22(38)25(21)27(19)37)28(40)30-15-23-33-35-36-34-23/h4-8,11-12,17,20-21,25-26H,3,9-10,13-16H2,1-2H3,(H,30,40)(H,31,41)(H,32,39)(H,33,34,35,36)/t17-,20?,21?,25?,26-/m0/s1
InChIKeyNVUJXBSCSUMMLI-LKPNQPAPSA-N
XLogP1.19
TPSA163.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide with MolForge

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Related Compounds

methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate
CID 139416028
(7S,11S)-7-[[2-[(4-methoxybenzoyl)amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
CID 155317357
4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid
CID 118953374
4-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid
CID 134283706
3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 118953386
1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 130277096
1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 140801564
(2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 134283751
2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 134283678
ethyl (4R)-4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoate
CID 140707669
trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium
CID 118953362
(7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
CID 155317472

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide?
The IUPAC name of 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide (CID 140634923) is 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide.
What is the SMILES notation for 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide?
The canonical SMILES for 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide is CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC1CCc2ccn3c2C1C(=O)CC(C(=O)NCc1nn[nH]n1)C3.
What is the InChIKey of 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide?
The InChIKey is NVUJXBSCSUMMLI-LKPNQPAPSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-3-17(2)26(32-24(39)13-18-7-5-4-6-8-18)29(41)31-21-10-9-19-11-12-37-16-20(14-22(38)25(21)27(19)37)28(40)30-15-23-33-35-36-34-23/h4-8,11-12,17,20-21,25-26H,3,9-10,13-16H2,1-2H3,(H,30,40)(H,31,41)(H,32,39)(H,33,34,35,36)/t17-,20?,21?,25?,26-/m0/s1.
What are the key properties of 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide?
7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 1.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide is sourced from PubChem (CID 140634923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).