benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C42H53N11O8 — CID 145422731

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3nccnc3n2)C1
InChIInChI=1S/C42H53N11O8/c1-42(2,60)34-23-47-51-53(34)28-22-33(39(57)49-29(35(54)36(43)55)15-9-10-18-46-41(59)61-25-27-13-7-4-8-14-27)52(24-28)40(58)32(21-26-11-5-3-6-12-26)50-38(56)31-17-16-30-37(48-31)45-20-19-44-30/h4,7-8,13-14,16-17,19-20,23,26,28-29,32-33,60H,3,5-6,9-12,15,18,21-22,24-25H2,1-2H3,(H2,43,55)(H,46,59)(H,49,57)(H,50,56)/t28-,29?,32+,33-/m0/s1
InChIKeyUKLDZFPJRSKGMQ-AMLWHMDLSA-N
MW839.95 g/mol
LogP2.39
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422731) has the molecular formula C42H53N11O8 and a molecular weight of 839.95 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422731
Molecular FormulaC42H53N11O8
Molecular Weight839.95 g/mol
Exact Mass839.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3nccnc3n2)C1
InChIInChI=1S/C42H53N11O8/c1-42(2,60)34-23-47-51-53(34)28-22-33(39(57)49-29(35(54)36(43)55)15-9-10-18-46-41(59)61-25-27-13-7-4-8-14-27)52(24-28)40(58)32(21-26-11-5-3-6-12-26)50-38(56)31-17-16-30-37(48-31)45-20-19-44-30/h4,7-8,13-14,16-17,19-20,23,26,28-29,32-33,60H,3,5-6,9-12,15,18,21-22,24-25H2,1-2H3,(H2,43,55)(H,46,59)(H,49,57)(H,50,56)/t28-,29?,32+,33-/m0/s1
InChIKeyUKLDZFPJRSKGMQ-AMLWHMDLSA-N
XLogP2.39
TPSA266.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate with MolForge

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Related Compounds

2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 289162
Tert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 44362567
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 44362619
(2S)-2-[[4-[[2-amino-4-(phenylmethoxycarbonylamino)pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 156019919
Tert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 44362620
US10730832, Example 97
CID 145422561
US10730832, Example 95
CID 145422567
US10730832, Example 96
CID 145422569
US10730832, Example 90
CID 145422584
US10730832, Example 45
CID 145422590
US10730832, Example 58
CID 145422594
US10730832, Example 49
CID 145422614

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422731) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.
What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3nccnc3n2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is UKLDZFPJRSKGMQ-AMLWHMDLSA-N. The full InChI is InChI=1S/C42H53N11O8/c1-42(2,60)34-23-47-51-53(34)28-22-33(39(57)49-29(35(54)36(43)55)15-9-10-18-46-41(59)61-25-27-13-7-4-8-14-27)52(24-28)40(58)32(21-26-11-5-3-6-12-26)50-38(56)31-17-16-30-37(48-31)45-20-19-44-30/h4,7-8,13-14,16-17,19-20,23,26,28-29,32-33,60H,3,5-6,9-12,15,18,21-22,24-25H2,1-2H3,(H2,43,55)(H,46,59)(H,49,57)(H,50,56)/t28-,29?,32+,33-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 839.95 g/mol, XLogP of 2.39, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).