(3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C55H73N7O7 — CID 170071260

About (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 170071260) has the molecular formula C55H73N7O7 and a molecular weight of 944.23 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 170071260
• Molecular Formula: C55H73N7O7
• Molecular Weight: 944.23 g/mol
• Exact Mass: 943.56
• IUPAC Name: (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C2CC2)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C55H73N7O7/c1-11-42(48(56-13-3)36(7)68-10)50-44-30-54(8,9)33-69-34-55(32-63)24-16-25-61(58-55)53(67)45(28-37-17-15-18-38(27-37)39-19-22-46(43(44)29-39)60(50)14-4)57-51(65)49(35(5)6)62(41-20-21-41)52(66)40-23-26-59(31-40)47(64)12-2/h11-13,15,17-19,22,27,29,32,35-36,40-41,45,49,58H,1-2,14,16,20-21,23-26,28,30-31,33-34H2,3-10H3,(H,57,65)/b48-42+,56-13+/t36-,40-,45-,49-,55-/m0/s1
• InChIKey: VIFHHLAMBRYWRT-VXSDEFHMSA-N
• XLogP: 7.09
• TPSA: 154.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.23
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 170071260) is (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C2CC2)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is VIFHHLAMBRYWRT-VXSDEFHMSA-N. The full InChI is InChI=1S/C55H73N7O7/c1-11-42(48(56-13-3)36(7)68-10)50-44-30-54(8,9)33-69-34-55(32-63)24-16-25-61(58-55)53(67)45(28-37-17-15-18-38(27-37)39-19-22-46(43(44)29-39)60(50)14-4)57-51(65)49(35(5)6)62(41-20-21-41)52(66)40-23-26-59(31-40)47(64)12-2/h11-13,15,17-19,22,27,29,32,35-36,40-41,45,49,58H,1-2,14,16,20-21,23-26,28,30-31,33-34H2,3-10H3,(H,57,65)/b48-42+,56-13+/t36-,40-,45-,49-,55-/m0/s1.

What are the key properties of (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 944.23 g/mol, XLogP of 7.09, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclopropyl-N-[(2S)-1-[[(8S,14R)-22-ethyl-21-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-14-formyl-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]amino]-3-methyl-1-oxobutan-2-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170071260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).