(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid

C30H35N5O7 — CID 90796687

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](Cc1ccccc1)C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C30H35N5O7/c1-19(31)27(38)32-22(17-20-9-4-2-5-10-20)28(39)33-16-8-13-23(33)29(40)34(35-25(36)14-15-26(35)37)24(30(41)42)18-21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22-24,36-37H,8,13,16-18,31H2,1H3,(H,32,38)(H,41,42)/t19-,22-,23-,24-/m0/s1
InChIKeyDDELMXKBLARMMI-HCUBDLJJSA-N
MW577.64 g/mol
LogP1.13
Rot. Bonds11

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid (PubChem CID 90796687) has the molecular formula C30H35N5O7 and a molecular weight of 577.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid
PubChem CID90796687
Molecular FormulaC30H35N5O7
Molecular Weight577.64 g/mol
Exact Mass577.25
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](Cc1ccccc1)C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C30H35N5O7/c1-19(31)27(38)32-22(17-20-9-4-2-5-10-20)28(39)33-16-8-13-23(33)29(40)34(35-25(36)14-15-26(35)37)24(30(41)42)18-21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22-24,36-37H,8,13,16-18,31H2,1H3,(H,32,38)(H,41,42)/t19-,22-,23-,24-/m0/s1
InChIKeyDDELMXKBLARMMI-HCUBDLJJSA-N
XLogP1.13
TPSA178.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid (CID 90796687) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](Cc1ccccc1)C(=O)O)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid?
The InChIKey is DDELMXKBLARMMI-HCUBDLJJSA-N. The full InChI is InChI=1S/C30H35N5O7/c1-19(31)27(38)32-22(17-20-9-4-2-5-10-20)28(39)33-16-8-13-23(33)29(40)34(35-25(36)14-15-26(35)37)24(30(41)42)18-21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22-24,36-37H,8,13,16-18,31H2,1H3,(H,32,38)(H,41,42)/t19-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid has a molecular weight of 577.64 g/mol, XLogP of 1.13, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-(2,5-dihydroxypyrrol-1-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90796687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).