(8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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

C34H42N10O7 — CID 163905469

About (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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

(8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 163905469) has the molecular formula C34H42N10O7 and a molecular weight of 702.77 g/mol. Its IUPAC name is (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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: (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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: 163905469
• Molecular Formula: C34H42N10O7
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.32
• IUPAC Name: (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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)C2=CNCN=C2)c2ccc(OCCN)c(c2)-c2cc(ccc2O)C[C@H](C(=O)NCC#N)NC1=O
• InChI: InChI=1S/C34H42N10O7/c1-19-30(46)43-26(32(48)40-11-9-36)14-20-3-5-27(45)23(13-20)24-15-21(4-6-28(24)51-12-10-37)29(33(49)41-19)44(2)34(50)25(7-8-35)42-31(47)22-16-38-18-39-17-22/h3-6,13,15-17,19,25-26,29,38,45H,7-8,10-12,14,18,35,37H2,1-2H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)/t19-,25-,26-,29-/m1/s1
• InChIKey: QNNCFHRBDYDJBE-UOCPJPGKSA-N
• XLogP: -1.57
• TPSA: 266.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	8
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 (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 163905469) is (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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)C2=CNCN=C2)c2ccc(OCCN)c(c2)-c2cc(ccc2O)C[C@H](C(=O)NCC#N)NC1=O.

What is the InChIKey of (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 QNNCFHRBDYDJBE-UOCPJPGKSA-N. The full InChI is InChI=1S/C34H42N10O7/c1-19-30(46)43-26(32(48)40-11-9-36)14-20-3-5-27(45)23(13-20)24-15-21(4-6-28(24)51-12-10-37)29(33(49)41-19)44(2)34(50)25(7-8-35)42-31(47)22-16-38-18-39-17-22/h3-6,13,15-17,19,25-26,29,38,45H,7-8,10-12,14,18,35,37H2,1-2H3,(H,40,48)(H,41,49)(H,42,47)(H,43,46)/t19-,25-,26-,29-/m1/s1.

What are the key properties of (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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?

(8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 702.77 g/mol, XLogP of -1.57, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11R,14R)-14-[[(2R)-4-amino-2-(1,2-dihydropyrimidine-5-carbonylamino)butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-hydroxy-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 163905469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).