(5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide

C51H71N9O9 — CID 166145201

About (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide

(5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide (PubChem CID 166145201) has the molecular formula C51H71N9O9 and a molecular weight of 954.18 g/mol. Its IUPAC name is (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
• PubChem CID: 166145201
• Molecular Formula: C51H71N9O9
• Molecular Weight: 954.18 g/mol
• Exact Mass: 953.54
• IUPAC Name: (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
• SMILES: C=CC(=O)N1CO[C@@]2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3C[C@H]4CN(CCO4)c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C2)C1
• InChI: InChI=1S/C51H71N9O9/c1-10-42(61)58-29-51(69-31-58)18-21-57(28-51)49(65)55(8)44(32(3)4)46(62)53-40-25-35-27-56(22-23-67-35)34-16-17-41-37(24-34)38(45(59(41)11-2)36-14-12-19-52-43(36)33(5)66-9)26-50(6,7)30-68-48(64)39-15-13-20-60(54-39)47(40)63/h10,12,14,16-17,19,24,32-33,35,39-40,44,54H,1,11,13,15,18,20-23,25-31H2,2-9H3,(H,53,62)/t33-,35-,39-,40-,44-,51+/m0/s1
• InChIKey: ILDYJNCGSUPIJW-KRKSFXPQSA-N
• XLogP: 4.66
• TPSA: 180.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.18
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?

The IUPAC name of (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide (CID 166145201) is (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide.

What is the SMILES notation for (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?

The canonical SMILES for (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide is C=CC(=O)N1CO[C@@]2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3C[C@H]4CN(CCO4)c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C2)C1.

What is the InChIKey of (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?

The InChIKey is ILDYJNCGSUPIJW-KRKSFXPQSA-N. The full InChI is InChI=1S/C51H71N9O9/c1-10-42(61)58-29-51(69-31-58)18-21-57(28-51)49(65)55(8)44(32(3)4)46(62)53-40-25-35-27-56(22-23-67-35)34-16-17-41-37(24-34)38(45(59(41)11-2)36-14-12-19-52-43(36)33(5)66-9)26-50(6,7)30-68-48(64)39-15-13-20-60(54-39)47(40)63/h10,12,14,16-17,19,24,32-33,35,39-40,44,54H,1,11,13,15,18,20-23,25-31H2,2-9H3,(H,53,62)/t33-,35-,39-,40-,44-,51+/m0/s1.

What are the key properties of (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide?

(5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide has a molecular weight of 954.18 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 166145201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).