(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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

C48H61N11O7 — CID 154030130

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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 154030130) has the molecular formula C48H61N11O7 and a molecular weight of 904.09 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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: 154030130
• Molecular Formula: C48H61N11O7
• Molecular Weight: 904.09 g/mol
• Exact Mass: 903.48
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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: Cc1cc(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=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/C48H61N11O7/c1-27-23-36(30-8-11-32(12-9-30)48(3,4)5)56-42(53)40(27)45(62)57-35(15-16-49)47(64)59(6)41-31-10-14-39(66-22-19-52)34(26-31)33-24-29(7-13-38(33)65-21-18-51)25-37(44(61)54-20-17-50)58-43(60)28(2)55-46(41)63/h7-14,23-24,26,28,35,37,41H,15-16,18-22,25,49,51-52H2,1-6H3,(H2,53,56)(H,54,61)(H,55,63)(H,57,62)(H,58,60)/t28-,35-,37-,41-/m0/s1
• InChIKey: XXADWDSCVZYNHL-XTWSBXHQSA-N
• XLogP: 2.11
• TPSA: 295.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.09
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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 154030130) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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 Cc1cc(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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 XXADWDSCVZYNHL-XTWSBXHQSA-N. The full InChI is InChI=1S/C48H61N11O7/c1-27-23-36(30-8-11-32(12-9-30)48(3,4)5)56-42(53)40(27)45(62)57-35(15-16-49)47(64)59(6)41-31-10-14-39(66-22-19-52)34(26-31)33-24-29(7-13-38(33)65-21-18-51)25-37(44(61)54-20-17-50)58-43(60)28(2)55-46(41)63/h7-14,23-24,26,28,35,37,41H,15-16,18-22,25,49,51-52H2,1-6H3,(H2,53,56)(H,54,61)(H,55,63)(H,57,62)(H,58,60)/t28-,35-,37-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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 904.09 g/mol, XLogP of 2.11, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-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 154030130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).