(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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

C47H59N9O8 — CID 145311016

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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 145311016) has the molecular formula C47H59N9O8 and a molecular weight of 878.04 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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: 145311016
• Molecular Formula: C47H59N9O8
• Molecular Weight: 878.04 g/mol
• Exact Mass: 877.45
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2ccc(OCC(C)(C)C)c3ccccc23)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O
• InChI: InChI=1S/C47H59N9O8/c1-28-42(57)55-37(44(59)52-21-18-49)25-29-10-13-39(62-22-19-50)34(24-29)35-26-30(11-14-40(35)63-23-20-51)41(45(60)53-28)56(5)46(61)36(16-17-48)54-43(58)33-12-15-38(64-27-47(2,3)4)32-9-7-6-8-31(32)33/h6-15,24,26,28,36-37,41H,16-17,19-23,25,27,48,50-51H2,1-5H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t28-,36-,37-,41-/m0/s1
• InChIKey: INDQBFGPQFOXNO-CHOIOOSXSA-N
• XLogP: 2.44
• TPSA: 266.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.04
LogP ≤ 5	2.44
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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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 145311016) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2ccc(OCC(C)(C)C)c3ccccc23)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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 INDQBFGPQFOXNO-CHOIOOSXSA-N. The full InChI is InChI=1S/C47H59N9O8/c1-28-42(57)55-37(44(59)52-21-18-49)25-29-10-13-39(62-22-19-50)34(24-29)35-26-30(11-14-40(35)63-23-20-51)41(45(60)53-28)56(5)46(61)36(16-17-48)54-43(58)33-12-15-38(64-27-47(2,3)4)32-9-7-6-8-31(32)33/h6-15,24,26,28,36-37,41H,16-17,19-23,25,27,48,50-51H2,1-5H3,(H,52,59)(H,53,60)(H,54,58)(H,55,57)/t28-,36-,37-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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 878.04 g/mol, XLogP of 2.44, 16 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-(2,2-dimethylpropoxy)naphthalene-1-carbonyl]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 145311016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).