[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate

C66H84N8O9S — CID 167640631

About [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate

[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate (PubChem CID 167640631) has the molecular formula C66H84N8O9S and a molecular weight of 1165.51 g/mol. Its IUPAC name is [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate
• PubChem CID: 167640631
• Molecular Formula: C66H84N8O9S
• Molecular Weight: 1165.51 g/mol
• Exact Mass: 1164.61
• IUPAC Name: [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(C)(C)C)c1)C[C@H](NC(=O)[C@H](C1CCCC1)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C3CC3)N1[S@](=O)c1ccc(C)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C66H84N8O9S/c1-12-72-53-28-25-44-35-49(53)50(58(72)48-19-15-29-67-55(48)39(2)3)36-66(8,9)38-82-63(79)51-20-16-30-73(69-51)61(77)52(33-41-31-45(44)34-46(32-41)83-64(80)65(5,6)7)68-60(76)57(42-17-13-14-18-42)71(11)54(75)37-70(10)62(78)59-56(43-23-24-43)74(59)84(81)47-26-21-40(4)22-27-47/h15,19,21-22,25-29,31-32,34-35,39,42-43,51-52,56-57,59,69H,12-14,16-18,20,23-24,30,33,36-38H2,1-11H3,(H,68,76)/t51-,52-,56+,57-,59+,74?,84+/m0/s1
• InChIKey: AJOVQOAAGZQWGL-NPLMEMELSA-N
• XLogP: 9.08
• TPSA: 192.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.51
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate (CID 167640631) is [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(C)(C)C)c1)C[C@H](NC(=O)[C@H](C1CCCC1)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C3CC3)N1[S@](=O)c1ccc(C)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate?

The InChIKey is AJOVQOAAGZQWGL-NPLMEMELSA-N. The full InChI is InChI=1S/C66H84N8O9S/c1-12-72-53-28-25-44-35-49(53)50(58(72)48-19-15-29-67-55(48)39(2)3)36-66(8,9)38-82-63(79)51-20-16-30-73(69-51)61(77)52(33-41-31-45(44)34-46(32-41)83-64(80)65(5,6)7)68-60(76)57(42-17-13-14-18-42)71(11)54(75)37-70(10)62(78)59-56(43-23-24-43)74(59)84(81)47-26-21-40(4)22-27-47/h15,19,21-22,25-29,31-32,34-35,39,42-43,51-52,56-57,59,69H,12-14,16-18,20,23-24,30,33,36-38H2,1-11H3,(H,68,76)/t51-,52-,56+,57-,59+,74?,84+/m0/s1.

What are the key properties of [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate?

[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate has a molecular weight of 1165.51 g/mol, XLogP of 9.08, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 167640631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).