tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate

C38H54N6O7 — CID 134528638

IUPACtert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C38H54N6O7/c1-25(2)23-30(43-34(47)29(24-26-15-8-6-9-16-26)42-33(46)27-17-10-7-11-18-27)36(49)44-22-14-20-31(44)35(48)41-28(32(39)45)19-12-13-21-40-37(50)51-38(3,4)5/h6-11,15-18,25,28-31H,12-14,19-24H2,1-5H3,(H2,39,45)(H,40,50)(H,41,48)(H,42,46)(H,43,47)/t28-,29-,30-,31-/m0/s1
InChIKeyXWXLSHDRGLBSMW-ORYMTKCHSA-N
MW706.89 g/mol
LogP3.21
Rot. Bonds17

About tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate (PubChem CID 134528638) has the molecular formula C38H54N6O7 and a molecular weight of 706.89 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
PubChem CID134528638
Molecular FormulaC38H54N6O7
Molecular Weight706.89 g/mol
Exact Mass706.41
IUPAC Nametert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C38H54N6O7/c1-25(2)23-30(43-34(47)29(24-26-15-8-6-9-16-26)42-33(46)27-17-10-7-11-18-27)36(49)44-22-14-20-31(44)35(48)41-28(32(39)45)19-12-13-21-40-37(50)51-38(3,4)5/h6-11,15-18,25,28-31H,12-14,19-24H2,1-5H3,(H2,39,45)(H,40,50)(H,41,48)(H,42,46)(H,43,47)/t28-,29-,30-,31-/m0/s1
InChIKeyXWXLSHDRGLBSMW-ORYMTKCHSA-N
XLogP3.21
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.89
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

(2S)-1-[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-N-[(2R)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 175917925
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124893
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 90665518
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 16736899
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-oxo-1-[(2S)-2-(3-phenylpropylcarbamoyl)pyrrolidin-1-yl]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 131739565
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146623899
tert-butyl N-[(5R)-6-[2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamate
CID 167439456
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 90665698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate (CID 134528638) is tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?
The InChIKey is XWXLSHDRGLBSMW-ORYMTKCHSA-N. The full InChI is InChI=1S/C38H54N6O7/c1-25(2)23-30(43-34(47)29(24-26-15-8-6-9-16-26)42-33(46)27-17-10-7-11-18-27)36(49)44-22-14-20-31(44)35(48)41-28(32(39)45)19-12-13-21-40-37(50)51-38(3,4)5/h6-11,15-18,25,28-31H,12-14,19-24H2,1-5H3,(H2,39,45)(H,40,50)(H,41,48)(H,42,46)(H,43,47)/t28-,29-,30-,31-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate has a molecular weight of 706.89 g/mol, XLogP of 3.21, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 134528638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).