(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C34H56N8O7 — CID 14389286

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C34H56N8O7/c1-19(2)13-24(38-29(43)23(35)16-22-17-36-18-37-22)32(46)41-11-7-9-27(41)30(44)39-25(14-20(3)4)33(47)42-12-8-10-28(42)31(45)40-26(34(48)49)15-21(5)6/h17-21,23-28H,7-16,35H2,1-6H3,(H,36,37)(H,38,43)(H,39,44)(H,40,45)(H,48,49)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyYXQGXTCMTANECD-QUQVWLGBSA-N
MW688.87 g/mol
LogP0.94
Rot. Bonds17

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 14389286) has the molecular formula C34H56N8O7 and a molecular weight of 688.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID14389286
Molecular FormulaC34H56N8O7
Molecular Weight688.87 g/mol
Exact Mass688.43
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C34H56N8O7/c1-19(2)13-24(38-29(43)23(35)16-22-17-36-18-37-22)32(46)41-11-7-9-27(41)30(44)39-25(14-20(3)4)33(47)42-12-8-10-28(42)31(45)40-26(34(48)49)15-21(5)6/h17-21,23-28H,7-16,35H2,1-6H3,(H,36,37)(H,38,43)(H,39,44)(H,40,45)(H,48,49)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyYXQGXTCMTANECD-QUQVWLGBSA-N
XLogP0.94
TPSA219.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 102094805
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175728167
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18500495
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18257965
3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 22703928
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18496104
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 71361890
2-[[2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22906219
5-amino-2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18498419
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19946323
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18494840
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19999288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 14389286) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is YXQGXTCMTANECD-QUQVWLGBSA-N. The full InChI is InChI=1S/C34H56N8O7/c1-19(2)13-24(38-29(43)23(35)16-22-17-36-18-37-22)32(46)41-11-7-9-27(41)30(44)39-25(14-20(3)4)33(47)42-12-8-10-28(42)31(45)40-26(34(48)49)15-21(5)6/h17-21,23-28H,7-16,35H2,1-6H3,(H,36,37)(H,38,43)(H,39,44)(H,40,45)(H,48,49)/t23-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 688.87 g/mol, XLogP of 0.94, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 14389286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).