(3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C42H62N6O7 — CID 170081613

About (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 170081613) has the molecular formula C42H62N6O7 and a molecular weight of 762.99 g/mol. Its IUPAC name is (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 170081613
• Molecular Formula: C42H62N6O7
• Molecular Weight: 762.99 g/mol
• Exact Mass: 762.47
• IUPAC Name: (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: C=C/C(=C(\N=C\C)[C@H](C)OC)c1c(CC(C)(C)CO)c2cc(C3=CCCN(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)C3)ccc2n1CC
• InChI: InChI=1S/C42H62N6O7/c1-11-30(36(43-12-2)27(4)54-10)37-32(23-42(8,9)26-49)31-22-28(18-19-35(31)47(37)13-3)29-16-14-20-46(24-29)25-34(44-40(53)55-41(5,6)7)38(50)48-21-15-17-33(45-48)39(51)52/h11-12,16,18-19,22,27,33-34,45,49H,1,13-15,17,20-21,23-26H2,2-10H3,(H,44,53)(H,51,52)/b36-30+,43-12+/t27-,33-,34?/m0/s1
• InChIKey: QJIRGOGUAHMALK-QCWKRAGJSA-N
• XLogP: 5.81
• TPSA: 157.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 170081613) is (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is C=C/C(=C(\N=C\C)[C@H](C)OC)c1c(CC(C)(C)CO)c2cc(C3=CCCN(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)O)N4)C3)ccc2n1CC.

What is the InChIKey of (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is QJIRGOGUAHMALK-QCWKRAGJSA-N. The full InChI is InChI=1S/C42H62N6O7/c1-11-30(36(43-12-2)27(4)54-10)37-32(23-42(8,9)26-49)31-22-28(18-19-35(31)47(37)13-3)29-16-14-20-46(24-29)25-34(44-40(53)55-41(5,6)7)38(50)48-21-15-17-33(45-48)39(51)52/h11-12,16,18-19,22,27,33-34,45,49H,1,13-15,17,20-21,23-26H2,2-10H3,(H,44,53)(H,51,52)/b36-30+,43-12+/t27-,33-,34?/m0/s1.

What are the key properties of (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 762.99 g/mol, XLogP of 5.81, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[5-[1-ethyl-2-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 170081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).