(8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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

C49H61N11O7 — CID 171471033

About (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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 171471033) has the molecular formula C49H61N11O7 and a molecular weight of 916.10 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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: 171471033
• Molecular Formula: C49H61N11O7
• Molecular Weight: 916.10 g/mol
• Exact Mass: 915.48
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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: CC(C)=C(C)c1ccc(-c2nc(C)c(C(=O)NC(CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1
• InChI: InChI=1S/C49H61N11O7/c1-27(2)28(3)33-9-11-34(12-10-33)44-55-29(4)42(30(5)56-44)47(63)58-38(16-17-50)49(65)60(7)43-35-13-15-41(67-23-20-53)37(26-35)36-24-32(8-14-40(36)66-22-19-52)25-39(46(62)54-21-18-51)59-45(61)31(6)57-48(43)64/h8-15,24,26,31,38-39,43H,16-17,19-23,25,50,52-53H2,1-7H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t31-,38?,39-,43-/m0/s1
• InChIKey: NAMWUISCVGWYIV-KYEHAOITSA-N
• XLogP: 2.75
• TPSA: 282.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.10
LogP ≤ 5	2.75
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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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 171471033) is (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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 CC(C)=C(C)c1ccc(-c2nc(C)c(C(=O)NC(CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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 NAMWUISCVGWYIV-KYEHAOITSA-N. The full InChI is InChI=1S/C49H61N11O7/c1-27(2)28(3)33-9-11-34(12-10-33)44-55-29(4)42(30(5)56-44)47(63)58-38(16-17-50)49(65)60(7)43-35-13-15-41(67-23-20-53)37(26-35)36-24-32(8-14-40(36)66-22-19-52)25-39(46(62)54-21-18-51)59-45(61)31(6)57-48(43)64/h8-15,24,26,31,38-39,43H,16-17,19-23,25,50,52-53H2,1-7H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)/t31-,38?,39-,43-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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 916.10 g/mol, XLogP of 2.75, 16 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-[[4,6-dimethyl-2-[4-(3-methylbut-2-en-2-yl)phenyl]pyrimidine-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 171471033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).