(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C21H35N5O6 — CID 71368732

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H35N5O6/c1-12(2)10-14(24-19(29)15-6-4-8-25(15)17(27)11-22)18(28)23-13(3)20(30)26-9-5-7-16(26)21(31)32/h12-16H,4-11,22H2,1-3H3,(H,23,28)(H,24,29)(H,31,32)/t13-,14-,15-,16-/m0/s1
InChIKeyZHDPWQZMOCSQSG-VGWMRTNUSA-N
MW453.54 g/mol
LogP-0.95
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71368732) has the molecular formula C21H35N5O6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID71368732
Molecular FormulaC21H35N5O6
Molecular Weight453.54 g/mol
Exact Mass453.26
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H35N5O6/c1-12(2)10-14(24-19(29)15-6-4-8-25(15)17(27)11-22)18(28)23-13(3)20(30)26-9-5-7-16(26)21(31)32/h12-16H,4-11,22H2,1-3H3,(H,23,28)(H,24,29)(H,31,32)/t13-,14-,15-,16-/m0/s1
InChIKeyZHDPWQZMOCSQSG-VGWMRTNUSA-N
XLogP-0.95
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18490439
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 45380679
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18749106
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18742901
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18490318
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18490552
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175796744
2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18490469
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 71368732) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZHDPWQZMOCSQSG-VGWMRTNUSA-N. The full InChI is InChI=1S/C21H35N5O6/c1-12(2)10-14(24-19(29)15-6-4-8-25(15)17(27)11-22)18(28)23-13(3)20(30)26-9-5-7-16(26)21(31)32/h12-16H,4-11,22H2,1-3H3,(H,23,28)(H,24,29)(H,31,32)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of -0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71368732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).