(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C47H61N9O8 — CID 170272046

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 170272046) has the molecular formula C47H61N9O8 and a molecular weight of 880.06 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 170272046
• Molecular Formula: C47H61N9O8
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.46
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: Cc1cc(OCC2C[C@H]3CC[C@@H]2C3)ccc1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C47H61N9O8/c1-27-20-34(64-26-33-22-29-4-6-31(33)21-29)8-9-35(27)44(58)54-38(12-13-48)47(61)56(3)42-32-7-11-41(63-19-16-51)37(25-32)36-23-30(5-10-40(36)62-18-15-50)24-39(45(59)52-17-14-49)55-43(57)28(2)53-46(42)60/h5,7-11,20,23,25,28-29,31,33,38-39,42H,4,6,12-13,15-19,21-22,24,26,48,50-51H2,1-3H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t28-,29-,31+,33?,38-,39-,42-/m0/s1
• InChIKey: OIIWNCBROUHCAU-ZLHKFESESA-N
• XLogP: 1.98
• TPSA: 266.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 170272046) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is Cc1cc(OCC2C[C@H]3CC[C@@H]2C3)ccc1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is OIIWNCBROUHCAU-ZLHKFESESA-N. The full InChI is InChI=1S/C47H61N9O8/c1-27-20-34(64-26-33-22-29-4-6-31(33)21-29)8-9-35(27)44(58)54-38(12-13-48)47(61)56(3)42-32-7-11-41(63-19-16-51)37(25-32)36-23-30(5-10-40(36)62-18-15-50)24-39(45(59)52-17-14-49)55-43(57)28(2)53-46(42)60/h5,7-11,20,23,25,28-29,31,33,38-39,42H,4,6,12-13,15-19,21-22,24,26,48,50-51H2,1-3H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t28-,29-,31+,33?,38-,39-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 880.06 g/mol, XLogP of 1.98, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylbenzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 170272046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).