(2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid

C34H46N10O7 — CID 102085103

IUPAC(2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CC(N)=O)C(=O)CN(C(=O)Cn1nncc1CNC(=O)CN(C(=O)CNCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C34H46N10O7/c1-23(26-10-6-4-7-11-26)42(31(47)18-37-15-14-35)20-30(46)38-16-28-17-39-40-44(28)22-33(49)43(24(2)27-12-8-5-9-13-27)21-32(48)41(19-29(36)45)25(3)34(50)51/h4-13,17,23-25,37H,14-16,18-22,35H2,1-3H3,(H2,36,45)(H,38,46)(H,50,51)/t23-,24-,25-/m0/s1
InChIKeyZLISLIMJFHGWDO-SDHOMARFSA-N
MW706.81 g/mol
LogP-0.59
Rot. Bonds20

About (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid

(2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid (PubChem CID 102085103) has the molecular formula C34H46N10O7 and a molecular weight of 706.81 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid
PubChem CID102085103
Molecular FormulaC34H46N10O7
Molecular Weight706.81 g/mol
Exact Mass706.36
IUPAC Name(2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CC(N)=O)C(=O)CN(C(=O)Cn1nncc1CNC(=O)CN(C(=O)CNCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C34H46N10O7/c1-23(26-10-6-4-7-11-26)42(31(47)18-37-15-14-35)20-30(46)38-16-28-17-39-40-44(28)22-33(49)43(24(2)27-12-8-5-9-13-27)21-32(48)41(19-29(36)45)25(3)34(50)51/h4-13,17,23-25,37H,14-16,18-22,35H2,1-3H3,(H2,36,45)(H,38,46)(H,50,51)/t23-,24-,25-/m0/s1
InChIKeyZLISLIMJFHGWDO-SDHOMARFSA-N
XLogP-0.59
TPSA239.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid (CID 102085103) is (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid is C[C@@H](C(=O)O)N(CC(N)=O)C(=O)CN(C(=O)Cn1nncc1CNC(=O)CN(C(=O)CNCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid?
The InChIKey is ZLISLIMJFHGWDO-SDHOMARFSA-N. The full InChI is InChI=1S/C34H46N10O7/c1-23(26-10-6-4-7-11-26)42(31(47)18-37-15-14-35)20-30(46)38-16-28-17-39-40-44(28)22-33(49)43(24(2)27-12-8-5-9-13-27)21-32(48)41(19-29(36)45)25(3)34(50)51/h4-13,17,23-25,37H,14-16,18-22,35H2,1-3H3,(H2,36,45)(H,38,46)(H,50,51)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid?
(2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid has a molecular weight of 706.81 g/mol, XLogP of -0.59, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[5-[[[2-[[2-(2-aminoethylamino)acetyl]-[(1S)-1-phenylethyl]amino]acetyl]amino]methyl]triazol-1-yl]acetyl]-[(1S)-1-phenylethyl]amino]acetyl]-(2-amino-2-oxoethyl)amino]propanoic acid is sourced from PubChem (CID 102085103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).