(2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide

C51H67N7O8 — CID 170045682

About (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide

(2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide (PubChem CID 170045682) has the molecular formula C51H67N7O8 and a molecular weight of 906.14 g/mol. Its IUPAC name is (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide
• PubChem CID: 170045682
• Molecular Formula: C51H67N7O8
• Molecular Weight: 906.14 g/mol
• Exact Mass: 905.51
• IUPAC Name: (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide
• SMILES: C=CC(=O)N(C)CCCC(=O)N(C)[C@H](C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2COC)n3CC)CC(C)(C)COC[C@@]2(C=O)CCCN(N2)C1=O)C(C)C
• InChI: InChI=1S/C51H67N7O8/c1-10-44(61)55(7)21-13-16-45(62)56(8)46(33(3)4)48(63)53-41-25-34-23-36(26-37(60)24-34)35-17-18-43-39(27-35)40(47(57(43)11-2)38-15-12-20-52-42(38)29-65-9)28-50(5,6)31-66-32-51(30-59)19-14-22-58(54-51)49(41)64/h10,12,15,17-18,20,23-24,26-27,30,33,41,46,54,60H,1,11,13-14,16,19,21-22,25,28-29,31-32H2,2-9H3,(H,53,63)/t41-,46-,51-/m0/s1
• InChIKey: QILITIYPUIQRJF-ZANAZUARSA-N
• XLogP: 5.84
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.14
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide (CID 170045682) is (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide is C=CC(=O)N(C)CCCC(=O)N(C)[C@H](C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2COC)n3CC)CC(C)(C)COC[C@@]2(C=O)CCCN(N2)C1=O)C(C)C.

What is the InChIKey of (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?

The InChIKey is QILITIYPUIQRJF-ZANAZUARSA-N. The full InChI is InChI=1S/C51H67N7O8/c1-10-44(61)55(7)21-13-16-45(62)56(8)46(33(3)4)48(63)53-41-25-34-23-36(26-37(60)24-34)35-17-18-43-39(27-35)40(47(57(43)11-2)38-15-12-20-52-42(38)29-65-9)28-50(5,6)31-66-32-51(30-59)19-14-22-58(54-51)49(41)64/h10,12,15,17-18,20,23-24,26-27,30,33,41,46,54,60H,1,11,13-14,16,19,21-22,25,28-29,31-32H2,2-9H3,(H,53,63)/t41-,46-,51-/m0/s1.

What are the key properties of (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide?

(2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide has a molecular weight of 906.14 g/mol, XLogP of 5.84, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14R)-22-ethyl-14-formyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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]-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 170045682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).