(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C25H33N11O6 — CID 134825573

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C25H33N11O6/c26-7-21(37)33-17(4-14-8-27-11-30-14)22(38)34-18(5-15-9-28-12-31-15)24(40)36-3-1-2-20(36)23(39)35-19(25(41)42)6-16-10-29-13-32-16/h8-13,17-20H,1-7,26H2,(H,27,30)(H,28,31)(H,29,32)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t17-,18-,19-,20-/m0/s1
InChIKeyLJKWDPPRNJNWIO-MUGJNUQGSA-N
MW583.61 g/mol
LogP-2.63
Rot. Bonds14

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 134825573) has the molecular formula C25H33N11O6 and a molecular weight of 583.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID134825573
Molecular FormulaC25H33N11O6
Molecular Weight583.61 g/mol
Exact Mass583.26
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C25H33N11O6/c26-7-21(37)33-17(4-14-8-27-11-30-14)22(38)34-18(5-15-9-28-12-31-15)24(40)36-3-1-2-20(36)23(39)35-19(25(41)42)6-16-10-29-13-32-16/h8-13,17-20H,1-7,26H2,(H,27,30)(H,28,31)(H,29,32)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t17-,18-,19-,20-/m0/s1
InChIKeyLJKWDPPRNJNWIO-MUGJNUQGSA-N
XLogP-2.63
TPSA256.97 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 5-2.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 134825573) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is LJKWDPPRNJNWIO-MUGJNUQGSA-N. The full InChI is InChI=1S/C25H33N11O6/c26-7-21(37)33-17(4-14-8-27-11-30-14)22(38)34-18(5-15-9-28-12-31-15)24(40)36-3-1-2-20(36)23(39)35-19(25(41)42)6-16-10-29-13-32-16/h8-13,17-20H,1-7,26H2,(H,27,30)(H,28,31)(H,29,32)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 583.61 g/mol, XLogP of -2.63, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 134825573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).