(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-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

C45H52ClN9O7 — CID 170270611

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 170270611) has the molecular formula C45H52ClN9O7 and a molecular weight of 866.42 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-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-(4-chlorophenyl)-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: 170270611
• Molecular Formula: C45H52ClN9O7
• Molecular Weight: 866.42 g/mol
• Exact Mass: 865.37
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-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(-c2ccc(Cl)cc2)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/C45H52ClN9O7/c1-26-22-30(29-5-9-32(46)10-6-29)7-11-33(26)42(57)53-36(14-15-47)45(60)55(3)40-31-8-13-39(62-21-18-50)35(25-31)34-23-28(4-12-38(34)61-20-17-49)24-37(43(58)51-19-16-48)54-41(56)27(2)52-44(40)59/h4-13,22-23,25,27,36-37,40H,14-15,17-21,24,47,49-50H2,1-3H3,(H,51,58)(H,52,59)(H,53,57)(H,54,56)/t27-,36-,37-,40-/m0/s1
• InChIKey: ULXBXTDUXCXONU-NEUAGKQPSA-N
• XLogP: 2.49
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.42
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 170270611) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c2ccc(Cl)cc2)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-(4-chlorophenyl)-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 ULXBXTDUXCXONU-NEUAGKQPSA-N. The full InChI is InChI=1S/C45H52ClN9O7/c1-26-22-30(29-5-9-32(46)10-6-29)7-11-33(26)42(57)53-36(14-15-47)45(60)55(3)40-31-8-13-39(62-21-18-50)35(25-31)34-23-28(4-12-38(34)61-20-17-49)24-37(43(58)51-19-16-48)54-41(56)27(2)52-44(40)59/h4-13,22-23,25,27,36-37,40H,14-15,17-21,24,47,49-50H2,1-3H3,(H,51,58)(H,52,59)(H,53,57)(H,54,56)/t27-,36-,37-,40-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 866.42 g/mol, XLogP of 2.49, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-chlorophenyl)-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 170270611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).