(6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide

C50H63N9O7 — CID 158524186

About (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide

(6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide (PubChem CID 158524186) has the molecular formula C50H63N9O7 and a molecular weight of 902.11 g/mol. Its IUPAC name is (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide.

Molecular Properties

• Compound Name: (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide
• PubChem CID: 158524186
• Molecular Formula: C50H63N9O7
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.49
• IUPAC Name: (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1Cn3cncc3[C@H]1N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H63N9O7/c1-9-58-40-15-14-31-22-35(40)36(45(58)34-12-10-16-53-43(34)29(4)65-8)23-50(5,6)26-66-49(64)38-13-11-17-59(55-38)48(63)39(20-30-18-32(31)21-33(60)19-30)54-46(61)44(28(2)3)56(7)47(62)37-25-57-27-52-24-41(57)42(37)51/h10,12,14-16,18-19,21-22,24,27-29,37-39,42,44,55,60H,9,11,13,17,20,23,25-26,51H2,1-8H3,(H,54,61)/t29-,37-,38-,39-,42-,44-/m0/s1
• InChIKey: HMOXFYLGGAWMPK-JISHPEKJSA-N
• XLogP: 5.46
• TPSA: 199.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide?

The IUPAC name of (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide (CID 158524186) is (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide.

What is the SMILES notation for (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide?

The canonical SMILES for (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1Cn3cncc3[C@H]1N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide?

The InChIKey is HMOXFYLGGAWMPK-JISHPEKJSA-N. The full InChI is InChI=1S/C50H63N9O7/c1-9-58-40-15-14-31-22-35(40)36(45(58)34-12-10-16-53-43(34)29(4)65-8)23-50(5,6)26-66-49(64)38-13-11-17-59(55-38)48(63)39(20-30-18-32(31)21-33(60)19-30)54-46(61)44(28(2)3)56(7)47(62)37-25-57-27-52-24-41(57)42(37)51/h10,12,14-16,18-19,21-22,24,27-29,37-39,42,44,55,60H,9,11,13,17,20,23,25-26,51H2,1-8H3,(H,54,61)/t29-,37-,38-,39-,42-,44-/m0/s1.

What are the key properties of (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide?

(6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide has a molecular weight of 902.11 g/mol, XLogP of 5.46, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-amino-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-6-carboxamide is sourced from PubChem (CID 158524186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).