(3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide

C49H66N10O7S — CID 162762023

About (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide

(3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide (PubChem CID 162762023) has the molecular formula C49H66N10O7S and a molecular weight of 939.20 g/mol. Its IUPAC name is (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide
• PubChem CID: 162762023
• Molecular Formula: C49H66N10O7S
• Molecular Weight: 939.20 g/mol
• Exact Mass: 938.48
• IUPAC Name: (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)[C@H]3CN3)[C@H](C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H66N10O7S/c1-10-57-39-16-15-31-21-33(39)34(43(57)32-13-11-17-50-41(32)30(5)65-9)23-49(6,7)27-66-47(63)35-14-12-18-59(54-35)46(62)36(22-40-52-38(31)26-67-40)53-44(60)42(28(2)3)55(8)48(64)56-19-20-58(29(4)25-56)45(61)37-24-51-37/h11,13,15-17,21,26,28-30,35-37,42,51,54H,10,12,14,18-20,22-25,27H2,1-9H3,(H,53,60)/t29-,30+,35+,36+,37-,42+/m1/s1
• InChIKey: GEHNGCBNUDJUCE-DGQHGHIMSA-N
• XLogP: 4.78
• TPSA: 193.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.20
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide?

The IUPAC name of (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide (CID 162762023) is (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide?

The canonical SMILES for (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)[C@H]3CN3)[C@H](C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide?

The InChIKey is GEHNGCBNUDJUCE-DGQHGHIMSA-N. The full InChI is InChI=1S/C49H66N10O7S/c1-10-57-39-16-15-31-21-33(39)34(43(57)32-13-11-17-50-41(32)30(5)65-9)23-49(6,7)27-66-47(63)35-14-12-18-59(54-35)46(62)36(22-40-52-38(31)26-67-40)53-44(60)42(28(2)3)55(8)48(64)56-19-20-58(29(4)25-56)45(61)37-24-51-37/h11,13,15-17,21,26,28-30,35-37,42,51,54H,10,12,14,18-20,22-25,27H2,1-9H3,(H,53,60)/t29-,30+,35+,36+,37-,42+/m1/s1.

What are the key properties of (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide?

(3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide has a molecular weight of 939.20 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(2R)-aziridine-2-carbonyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 162762023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).