(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid

C26H28N4O6 — CID 25425837

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H28N4O6/c31-23(29-21(25(33)34)13-18-14-27-20-10-5-4-9-19(18)20)15-28-24(32)22-11-6-12-30(22)26(35)36-16-17-7-2-1-3-8-17/h1-5,7-10,14,21-22,27H,6,11-13,15-16H2,(H,28,32)(H,29,31)(H,33,34)/t21-,22-/m0/s1
InChIKeyDTTZIOJYDSISDA-VXKWHMMOSA-N
MW492.53 g/mol
LogP2.20
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 25425837) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
PubChem CID25425837
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H28N4O6/c31-23(29-21(25(33)34)13-18-14-27-20-10-5-4-9-19(18)20)15-28-24(32)22-11-6-12-30(22)26(35)36-16-17-7-2-1-3-8-17/h1-5,7-10,14,21-22,27H,6,11-13,15-16H2,(H,28,32)(H,29,31)(H,33,34)/t21-,22-/m0/s1
InChIKeyDTTZIOJYDSISDA-VXKWHMMOSA-N
XLogP2.20
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 25425835
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297154
(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 101106728
(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10122886
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232121
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19947781
1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101244056
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19947771
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10327546
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19949514
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22659151
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18239612

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid (CID 25425837) is (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
The InChIKey is DTTZIOJYDSISDA-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28N4O6/c31-23(29-21(25(33)34)13-18-14-27-20-10-5-4-9-19(18)20)15-28-24(32)22-11-6-12-30(22)26(35)36-16-17-7-2-1-3-8-17/h1-5,7-10,14,21-22,27H,6,11-13,15-16H2,(H,28,32)(H,29,31)(H,33,34)/t21-,22-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 492.53 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 25425837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).