(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

C34H47N9O6 — CID 86763277

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(CCCc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIInChI=1S/C34H47N9O6/c1-22(2)16-26(31(36)46)38-32(47)27(17-24-12-7-4-8-13-24)39-33(48)28(40-34(49)29(21-44)37-30(45)18-35)20-43-19-25(41-42-43)15-9-14-23-10-5-3-6-11-23/h3-8,10-13,19,22,26-29,44H,9,14-18,20-21,35H2,1-2H3,(H2,36,46)(H,37,45)(H,38,47)(H,39,48)(H,40,49)/t26-,27-,28-,29-/m0/s1
InChIKeyVIVIFJSCGWLIIQ-DZUOILHNSA-N
MW677.81 g/mol
LogP-0.88
Rot. Bonds20

About (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

(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 (PubChem CID 86763277) has the molecular formula C34H47N9O6 and a molecular weight of 677.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86763277
Molecular FormulaC34H47N9O6
Molecular Weight677.81 g/mol
Exact Mass677.36
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(CCCc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIInChI=1S/C34H47N9O6/c1-22(2)16-26(31(36)46)38-32(47)27(17-24-12-7-4-8-13-24)39-33(48)28(40-34(49)29(21-44)37-30(45)18-35)20-43-19-25(41-42-43)15-9-14-23-10-5-3-6-11-23/h3-8,10-13,19,22,26-29,44H,9,14-18,20-21,35H2,1-2H3,(H2,36,46)(H,37,45)(H,38,47)(H,39,48)(H,40,49)/t26-,27-,28-,29-/m0/s1
InChIKeyVIVIFJSCGWLIIQ-DZUOILHNSA-N
XLogP-0.88
TPSA236.45 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 5-0.88
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
(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]-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-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
(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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(4-phenylbutyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 122180706
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(2-phenylethyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 87055830
(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid
CID 118732792
(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

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-(3-phenylpropyl)triazol-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-(3-phenylpropyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 86763277) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(CCCc2ccccc2)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-(3-phenylpropyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is VIVIFJSCGWLIIQ-DZUOILHNSA-N. The full InChI is InChI=1S/C34H47N9O6/c1-22(2)16-26(31(36)46)38-32(47)27(17-24-12-7-4-8-13-24)39-33(48)28(40-34(49)29(21-44)37-30(45)18-35)20-43-19-25(41-42-43)15-9-14-23-10-5-3-6-11-23/h3-8,10-13,19,22,26-29,44H,9,14-18,20-21,35H2,1-2H3,(H2,36,46)(H,37,45)(H,38,47)(H,39,48)(H,40,49)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 677.81 g/mol, XLogP of -0.88, 20 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-(3-phenylpropyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 86763277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).