(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C28H45N9O7 — CID 175769188

IUPAC(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C28H45N9O7/c1-16(30)23(38)35-20(13-18-14-31-15-32-18)27(42)36-11-5-8-21(36)25(40)33-17(2)24(39)34-19(7-3-4-10-29)26(41)37-12-6-9-22(37)28(43)44/h14-17,19-22H,3-13,29-30H2,1-2H3,(H,31,32)(H,33,40)(H,34,39)(H,35,38)(H,43,44)/t16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyCAAFNZJGLPKNIX-BJYRRAHNSA-N
MW619.72 g/mol
LogP-2.03
Rot. Bonds15

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175769188) has the molecular formula C28H45N9O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175769188
Molecular FormulaC28H45N9O7
Molecular Weight619.72 g/mol
Exact Mass619.34
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C28H45N9O7/c1-16(30)23(38)35-20(13-18-14-31-15-32-18)27(42)36-11-5-8-21(36)25(40)33-17(2)24(39)34-19(7-3-4-10-29)26(41)37-12-6-9-22(37)28(43)44/h14-17,19-22H,3-13,29-30H2,1-2H3,(H,31,32)(H,33,40)(H,34,39)(H,35,38)(H,43,44)/t16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyCAAFNZJGLPKNIX-BJYRRAHNSA-N
XLogP-2.03
TPSA245.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 5-2.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18307857
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18484921
1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18294839
1-[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18305765
1-[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18494063
4-(2-aminopropanoylamino)-5-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234856
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18305754
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769181
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18236050
6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18492921
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18305756
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498223

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 175769188) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CAAFNZJGLPKNIX-BJYRRAHNSA-N. The full InChI is InChI=1S/C28H45N9O7/c1-16(30)23(38)35-20(13-18-14-31-15-32-18)27(42)36-11-5-8-21(36)25(40)33-17(2)24(39)34-19(7-3-4-10-29)26(41)37-12-6-9-22(37)28(43)44/h14-17,19-22H,3-13,29-30H2,1-2H3,(H,31,32)(H,33,40)(H,34,39)(H,35,38)(H,43,44)/t16-,17-,19-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 619.72 g/mol, XLogP of -2.03, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175769188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).