(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C32H43N9O6 — CID 122180705

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(Cc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIInChI=1S/C32H43N9O6/c1-20(2)13-24(29(34)44)36-30(45)25(15-22-11-7-4-8-12-22)37-31(46)26(38-32(47)27(19-42)35-28(43)16-33)18-41-17-23(39-40-41)14-21-9-5-3-6-10-21/h3-12,17,20,24-27,42H,13-16,18-19,33H2,1-2H3,(H2,34,44)(H,35,43)(H,36,45)(H,37,46)(H,38,47)/t24-,25-,26-,27-/m0/s1
InChIKeyDLHLAUJNPITBMI-FWEHEUNISA-N
MW649.75 g/mol
LogP-1.47
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 122180705) has the molecular formula C32H43N9O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID122180705
Molecular FormulaC32H43N9O6
Molecular Weight649.75 g/mol
Exact Mass649.33
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(Cc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIInChI=1S/C32H43N9O6/c1-20(2)13-24(29(34)44)36-30(45)25(15-22-11-7-4-8-12-22)37-31(46)26(38-32(47)27(19-42)35-28(43)16-33)18-41-17-23(39-40-41)14-21-9-5-3-6-10-21/h3-12,17,20,24-27,42H,13-16,18-19,33H2,1-2H3,(H2,34,44)(H,35,43)(H,36,45)(H,37,46)(H,38,47)/t24-,25-,26-,27-/m0/s1
InChIKeyDLHLAUJNPITBMI-FWEHEUNISA-N
XLogP-1.47
TPSA236.45 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 5-1.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
CID 89570664
WO2022103411, Example S11
CID 163300723
WO2022103411, Example S31
CID 164607744
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(3-phenylpropyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 86763277
(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
CID 127027596
(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
CID 127034809
(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4,4-dimethylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
CID 127036762
(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
CID 127037012
(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
CID 127037452
(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
CID 127037629
(6R,9S,12R,15R,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
CID 145948949
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[1-(8-phenyloctyl)triazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 168285900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 122180705) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(Cc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is DLHLAUJNPITBMI-FWEHEUNISA-N. The full InChI is InChI=1S/C32H43N9O6/c1-20(2)13-24(29(34)44)36-30(45)25(15-22-11-7-4-8-12-22)37-31(46)26(38-32(47)27(19-42)35-28(43)16-33)18-41-17-23(39-40-41)14-21-9-5-3-6-10-21/h3-12,17,20,24-27,42H,13-16,18-19,33H2,1-2H3,(H2,34,44)(H,35,43)(H,36,45)(H,37,46)(H,38,47)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 649.75 g/mol, XLogP of -1.47, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 122180705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).