N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C54H76N9O7+ — CID 158703318

About N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 158703318) has the molecular formula C54H76N9O7+ and a molecular weight of 963.26 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 158703318
• Molecular Formula: C54H76N9O7+
• Molecular Weight: 963.26 g/mol
• Exact Mass: 962.59
• IUPAC Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• SMILES: C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CC4CCC=[N+](C4)c4ccc5c(c4)c(c(-c4cccnc4C(C)C)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1
• InChI: InChI=1S/C54H75N9O7/c1-10-45(64)61-27-28-70-54(33-61)20-25-59(26-21-54)52(68)58(9)47(36(5)6)49(65)56-43-29-37-15-13-23-60(32-37)38-18-19-44-40(30-38)41(48(62(44)11-2)39-16-12-22-55-46(39)35(3)4)31-53(7,8)34-69-51(67)42-17-14-24-63(57-42)50(43)66/h10,12,16,18-19,22-23,30,35-37,42-43,47,57H,1,11,13-15,17,20-21,24-29,31-34H2,2-9H3/p+1/t37?,42-,43-,47-/m0/s1
• InChIKey: KLBIHJDHFKALEQ-NLUTUHPQSA-O
• XLogP: 6.42
• TPSA: 161.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.26
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 158703318) is N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CC4CCC=[N+](C4)c4ccc5c(c4)c(c(-c4cccnc4C(C)C)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1.

What is the InChIKey of N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is KLBIHJDHFKALEQ-NLUTUHPQSA-O. The full InChI is InChI=1S/C54H75N9O7/c1-10-45(64)61-27-28-70-54(33-61)20-25-59(26-21-54)52(68)58(9)47(36(5)6)49(65)56-43-29-37-15-13-23-60(32-37)38-18-19-44-40(30-38)41(48(62(44)11-2)39-16-12-22-55-46(39)35(3)4)31-53(7,8)34-69-51(67)42-17-14-24-63(57-42)50(43)66/h10,12,16,18-19,22-23,30,35-37,42-43,47,57H,1,11,13-15,17,20-21,24-29,31-34H2,2-9H3/p+1/t37?,42-,43-,47-/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 963.26 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-16-oxa-10,22,28-triaza-2-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 158703318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).