(2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide

C54H67N7O8 — CID 170089258

About (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide

(2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide (PubChem CID 170089258) has the molecular formula C54H67N7O8 and a molecular weight of 942.17 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide
• PubChem CID: 170089258
• Molecular Formula: C54H67N7O8
• Molecular Weight: 942.17 g/mol
• Exact Mass: 941.51
• IUPAC Name: (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-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]1CCN[C@@H]1c1ccccc1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H67N7O8/c1-9-60-44-19-18-36-29-41(44)42(48(60)39-17-13-22-55-45(39)33(4)68-8)30-53(5,6)31-69-52(66)54(67)21-14-24-61(58-54)51(65)43(27-34-25-37(36)28-38(62)26-34)57-49(63)47(32(2)3)59(7)50(64)40-20-23-56-46(40)35-15-11-10-12-16-35/h10-13,15-19,22,25-26,28-29,32-33,40,43,46-47,56,58,62,67H,9,14,20-21,23-24,27,30-31H2,1-8H3,(H,57,63)/t33-,40+,43-,46+,47-,54-/m0/s1
• InChIKey: VHPVMJYHYLRUND-TZULSLRVSA-N
• XLogP: 6.61
• TPSA: 187.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.17
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide (CID 170089258) is (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-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]1CCN[C@@H]1c1ccccc1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide?

The InChIKey is VHPVMJYHYLRUND-TZULSLRVSA-N. The full InChI is InChI=1S/C54H67N7O8/c1-9-60-44-19-18-36-29-41(44)42(48(60)39-17-13-22-55-45(39)33(4)68-8)30-53(5,6)31-69-52(66)54(67)21-14-24-61(58-54)51(65)43(27-34-25-37(36)28-38(62)26-34)57-49(63)47(32(2)3)59(7)50(64)40-20-23-56-46(40)35-15-11-10-12-16-35/h10-13,15-19,22,25-26,28-29,32-33,40,43,46-47,56,58,62,67H,9,14,20-21,23-24,27,30-31H2,1-8H3,(H,57,63)/t33-,40+,43-,46+,47-,54-/m0/s1.

What are the key properties of (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide?

(2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide has a molecular weight of 942.17 g/mol, XLogP of 6.61, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-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-2-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170089258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).