(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide

C41H60N6O6 — CID 158142167

IUPAC(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide

SMILESCCCC(CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1

InChIInChI=1S/C41H60N6O6/c1-7-14-29(39(51)35(50)21-27(6)28-15-9-8-10-16-28)22-34(49)38-32-19-13-17-30(32)24-47(38)41(53)37(26(4)5)42-40(52)33(25(2)3)23-31(48)18-11-12-20-36-43-45-46-44-36/h8-10,15-16,25-27,29-30,32-33,37-38H,7,11-14,17-24H2,1-6H3,(H,42,52)(H,43,44,45,46)/t27-,29?,30-,32-,33+,37-,38?/m0/s1

InChIKeyXAVOHESLJWOUHW-MWIKYJEPSA-N

MW732.97 g/mol

LogP5.62

Rot. Bonds22

About (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide

(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide (PubChem CID 158142167) has the molecular formula C41H60N6O6 and a molecular weight of 732.97 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide.

Molecular Properties

Compound Name	(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide
PubChem CID	158142167
Molecular Formula	C41H60N6O6
Molecular Weight	732.97 g/mol
Exact Mass	732.46
IUPAC Name	(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide
SMILES	CCCC(CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1
InChI	InChI=1S/C41H60N6O6/c1-7-14-29(39(51)35(50)21-27(6)28-15-9-8-10-16-28)22-34(49)38-32-19-13-17-30(32)24-47(38)41(53)37(26(4)5)42-40(52)33(25(2)3)23-31(48)18-11-12-20-36-43-45-46-44-36/h8-10,15-16,25-27,29-30,32-33,37-38H,7,11-14,17-24H2,1-6H3,(H,42,52)(H,43,44,45,46)/t27-,29?,30-,32-,33+,37-,38?/m0/s1
InChIKey	XAVOHESLJWOUHW-MWIKYJEPSA-N
XLogP	5.62
TPSA	172.15 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	22
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide (CID 158142167) is (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide is CCCC(CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)C[C@H](C)c1ccccc1.

What is the InChIKey of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide?

The InChIKey is XAVOHESLJWOUHW-MWIKYJEPSA-N. The full InChI is InChI=1S/C41H60N6O6/c1-7-14-29(39(51)35(50)21-27(6)28-15-9-8-10-16-28)22-34(49)38-32-19-13-17-30(32)24-47(38)41(53)37(26(4)5)42-40(52)33(25(2)3)23-31(48)18-11-12-20-36-43-45-46-44-36/h8-10,15-16,25-27,29-30,32-33,37-38H,7,11-14,17-24H2,1-6H3,(H,42,52)(H,43,44,45,46)/t27-,29?,30-,32-,33+,37-,38?/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide?

(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide has a molecular weight of 732.97 g/mol, XLogP of 5.62, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-4,5-dioxo-7-phenyl-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-8-(2H-tetrazol-5-yl)octanamide is sourced from PubChem (CID 158142167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).