(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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 156535293

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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
SMILESCc1nc(-c2ccc(CC3CCC3)cc2)ncc1C(=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/C48H59N11O7/c1-28-37(27-54-43(55-28)33-10-7-31(8-11-33)23-30-5-4-6-30)45(61)57-38(15-16-49)48(64)59(3)42-34-12-14-41(66-22-19-52)36(26-34)35-24-32(9-13-40(35)65-21-18-51)25-39(46(62)53-20-17-50)58-44(60)29(2)56-47(42)63/h7-14,24,26-27,29-30,38-39,42H,4-6,15-16,18-23,25,49,51-52H2,1-3H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t29-,38-,39-,42-/m0/s1
InChIKeyPOCXAQIRRGMRKP-UFTNCSLPSA-N
MW902.07 g/mol
LogP1.97
Rot. Bonds17

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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 156535293) has the molecular formula C48H59N11O7 and a molecular weight of 902.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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 CID156535293
Molecular FormulaC48H59N11O7
Molecular Weight902.07 g/mol
Exact Mass901.46
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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
SMILESCc1nc(-c2ccc(CC3CCC3)cc2)ncc1C(=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/C48H59N11O7/c1-28-37(27-54-43(55-28)33-10-7-31(8-11-33)23-30-5-4-6-30)45(61)57-38(15-16-49)48(64)59(3)42-34-12-14-41(66-22-19-52)36(26-34)35-24-32(9-13-40(35)65-21-18-51)25-39(46(62)53-20-17-50)58-44(60)29(2)56-47(42)63/h7-14,24,26-27,29-30,38-39,42H,4-6,15-16,18-23,25,49,51-52H2,1-3H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t29-,38-,39-,42-/m0/s1
InChIKeyPOCXAQIRRGMRKP-UFTNCSLPSA-N
XLogP1.97
TPSA282.80 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.07
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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 156535293) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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(-c2ccc(CC3CCC3)cc2)ncc1C(=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-[[2-[4-(cyclobutylmethyl)phenyl]-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 POCXAQIRRGMRKP-UFTNCSLPSA-N. The full InChI is InChI=1S/C48H59N11O7/c1-28-37(27-54-43(55-28)33-10-7-31(8-11-33)23-30-5-4-6-30)45(61)57-38(15-16-49)48(64)59(3)42-34-12-14-41(66-22-19-52)36(26-34)35-24-32(9-13-40(35)65-21-18-51)25-39(46(62)53-20-17-50)58-44(60)29(2)56-47(42)63/h7-14,24,26-27,29-30,38-39,42H,4-6,15-16,18-23,25,49,51-52H2,1-3H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t29-,38-,39-,42-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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 1.97, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[4-(cyclobutylmethyl)phenyl]-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 156535293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).