(8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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

C48H59N11O7 — CID 171471013

About (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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 171471013) has the molecular formula C48H59N11O7 and a molecular weight of 902.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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: 171471013
• Molecular Formula: C48H59N11O7
• Molecular Weight: 902.07 g/mol
• Exact Mass: 901.46
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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: Cc1nc(-c2ccc3c(c2)CCC3(C)C)ncc1C(=O)NC(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/C48H59N11O7/c1-27-35(26-54-42(55-27)32-7-9-36-30(24-32)12-14-48(36,3)4)44(61)57-37(13-15-49)47(64)59(5)41-31-8-11-40(66-21-18-52)34(25-31)33-22-29(6-10-39(33)65-20-17-51)23-38(45(62)53-19-16-50)58-43(60)28(2)56-46(41)63/h6-11,22,24-26,28,37-38,41H,12-15,17-21,23,49,51-52H2,1-5H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t28-,37?,38-,41-/m0/s1
• InChIKey: LPRCDKTYQSAJSZ-NPIULNJWSA-N
• XLogP: 1.85
• TPSA: 282.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.07
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	7
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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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 171471013) is (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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 Cc1nc(-c2ccc3c(c2)CCC3(C)C)ncc1C(=O)NC(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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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 LPRCDKTYQSAJSZ-NPIULNJWSA-N. The full InChI is InChI=1S/C48H59N11O7/c1-27-35(26-54-42(55-27)32-7-9-36-30(24-32)12-14-48(36,3)4)44(61)57-37(13-15-49)47(64)59(5)41-31-8-11-40(66-21-18-52)34(25-31)33-22-29(6-10-39(33)65-20-17-51)23-38(45(62)53-19-16-50)58-43(60)28(2)56-46(41)63/h6-11,22,24-26,28,37-38,41H,12-15,17-21,23,49,51-52H2,1-5H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t28-,37?,38-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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 902.07 g/mol, XLogP of 1.85, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4-methylpyrimidine-5-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 171471013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).