(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(prop-2-enoyl)amino]butanamide

C46H58N6O7 — CID 170045815

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(prop-2-enoyl)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(prop-2-enoyl)amino]butanamide (PubChem CID 170045815) has the molecular formula C46H58N6O7 and a molecular weight of 807.01 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(prop-2-enoyl)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(prop-2-enoyl)amino]butanamide
• PubChem CID: 170045815
• Molecular Formula: C46H58N6O7
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.44
• 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(prop-2-enoyl)amino]butanamide
• SMILES: C=CC(=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/C46H58N6O7/c1-9-40(55)50(7)41(29(3)4)43(56)48-37-21-30-19-32(22-33(54)20-30)31-14-15-39-35(23-31)36(42(51(39)10-2)34-13-11-17-47-38(34)25-58-8)24-45(5,6)27-59-28-46(26-53)16-12-18-52(49-46)44(37)57/h9,11,13-15,17,19-20,22-23,26,29,37,41,49,54H,1,10,12,16,18,21,24-25,27-28H2,2-8H3,(H,48,56)/t37-,41-,46-/m0/s1
• InChIKey: UZERYXQAMCEHHP-ZBCQVXHESA-N
• XLogP: 5.60
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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(prop-2-enoyl)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(prop-2-enoyl)amino]butanamide (CID 170045815) 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(prop-2-enoyl)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(prop-2-enoyl)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(prop-2-enoyl)amino]butanamide is C=CC(=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(prop-2-enoyl)amino]butanamide?

The InChIKey is UZERYXQAMCEHHP-ZBCQVXHESA-N. The full InChI is InChI=1S/C46H58N6O7/c1-9-40(55)50(7)41(29(3)4)43(56)48-37-21-30-19-32(22-33(54)20-30)31-14-15-39-35(23-31)36(42(51(39)10-2)34-13-11-17-47-38(34)25-58-8)24-45(5,6)27-59-28-46(26-53)16-12-18-52(49-46)44(37)57/h9,11,13-15,17,19-20,22-23,26,29,37,41,49,54H,1,10,12,16,18,21,24-25,27-28H2,2-8H3,(H,48,56)/t37-,41-,46-/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(prop-2-enoyl)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(prop-2-enoyl)amino]butanamide has a molecular weight of 807.01 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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(prop-2-enoyl)amino]butanamide is sourced from PubChem (CID 170045815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).