(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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

C49H62N12O8 — CID 171471010

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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 171471010) has the molecular formula C49H62N12O8 and a molecular weight of 947.11 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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: 171471010
• Molecular Formula: C49H62N12O8
• Molecular Weight: 947.11 g/mol
• Exact Mass: 946.48
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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: Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)NC(CCNCC(N)=O)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/C49H62N12O8/c1-28-36(26-56-43(57-28)31-8-11-33(12-9-31)49(3,4)5)45(64)59-37(15-19-54-27-41(53)62)48(67)61(6)42-32-10-14-40(69-22-18-52)35(25-32)34-23-30(7-13-39(34)68-21-17-51)24-38(46(65)55-20-16-50)60-44(63)29(2)58-47(42)66/h7-14,23,25-26,29,37-38,42,54H,15,17-22,24,27,51-52H2,1-6H3,(H2,53,62)(H,55,65)(H,58,66)(H,59,64)(H,60,63)/t29-,37?,38-,42-/m0/s1
• InChIKey: UCWMKNZVEXEUMA-IXSITSQVSA-N
• XLogP: 1.04
• TPSA: 311.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.11
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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 171471010) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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 Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)NC(CCNCC(N)=O)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)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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 UCWMKNZVEXEUMA-IXSITSQVSA-N. The full InChI is InChI=1S/C49H62N12O8/c1-28-36(26-56-43(57-28)31-8-11-33(12-9-31)49(3,4)5)45(64)59-37(15-19-54-27-41(53)62)48(67)61(6)42-32-10-14-40(69-22-18-52)35(25-32)34-23-30(7-13-39(34)68-21-17-51)24-38(46(65)55-20-16-50)60-44(63)29(2)58-47(42)66/h7-14,23,25-26,29,37-38,42,54H,15,17-22,24,27,51-52H2,1-6H3,(H2,53,62)(H,55,65)(H,58,66)(H,59,64)(H,60,63)/t29-,37?,38-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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 947.11 g/mol, XLogP of 1.04, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-[(2-amino-2-oxoethyl)amino]-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-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 171471010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).