(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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

C47H60N12O7 — CID 154030134

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=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
InChIInChI=1S/C47H60N12O7/c1-26-38(40(52)58-41(54-26)29-8-11-31(12-9-29)47(3,4)5)44(62)56-34(15-16-48)46(64)59(6)39-30-10-14-37(66-22-19-51)33(25-30)32-23-28(7-13-36(32)65-21-18-50)24-35(43(61)53-20-17-49)57-42(60)27(2)55-45(39)63/h7-14,23,25,27,34-35,39H,15-16,18-22,24,48,50-51H2,1-6H3,(H,53,61)(H,55,63)(H,56,62)(H,57,60)(H2,52,54,58)/t27-,34-,35-,39-/m0/s1
InChIKeyPCEKGVVEFYKCHS-JZMGBYPYSA-N
MW905.07 g/mol
LogP1.51
Rot. Bonds15

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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 154030134) has the molecular formula C47H60N12O7 and a molecular weight of 905.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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 CID154030134
Molecular FormulaC47H60N12O7
Molecular Weight905.07 g/mol
Exact Mass904.47
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=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
InChIInChI=1S/C47H60N12O7/c1-26-38(40(52)58-41(54-26)29-8-11-31(12-9-29)47(3,4)5)44(62)56-34(15-16-48)46(64)59(6)39-30-10-14-37(66-22-19-51)33(25-30)32-23-28(7-13-36(32)65-21-18-50)24-35(43(61)53-20-17-49)57-42(60)27(2)55-45(39)63/h7-14,23,25,27,34-35,39H,15-16,18-22,24,48,50-51H2,1-6H3,(H,53,61)(H,55,63)(H,56,62)(H,57,60)(H2,52,54,58)/t27-,34-,35-,39-/m0/s1
InChIKeyPCEKGVVEFYKCHS-JZMGBYPYSA-N
XLogP1.51
TPSA308.82 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.07
LogP ≤ 51.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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 154030134) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=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-amino-2-(4-tert-butylphenyl)-6-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 PCEKGVVEFYKCHS-JZMGBYPYSA-N. The full InChI is InChI=1S/C47H60N12O7/c1-26-38(40(52)58-41(54-26)29-8-11-31(12-9-29)47(3,4)5)44(62)56-34(15-16-48)46(64)59(6)39-30-10-14-37(66-22-19-51)33(25-30)32-23-28(7-13-36(32)65-21-18-50)24-35(43(61)53-20-17-49)57-42(60)27(2)55-45(39)63/h7-14,23,25,27,34-35,39H,15-16,18-22,24,48,50-51H2,1-6H3,(H,53,61)(H,55,63)(H,56,62)(H,57,60)(H2,52,54,58)/t27-,34-,35-,39-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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 905.07 g/mol, XLogP of 1.51, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-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 154030134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).