(2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

C41H61N7O6 — CID 130335616

IUPAC(2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCC(N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C41H61N7O6/c1-28(2)25-34(46-39(51)35(27-30-15-8-4-9-16-30)45-37(49)32(43)26-29-13-6-3-7-14-29)38(50)44-33(17-10-5-11-21-42)40(52)47-23-19-31(20-24-47)48-22-12-18-36(48)41(53)54/h3-4,6-9,13-16,28,31-36H,5,10-12,17-27,42-43H2,1-2H3,(H,44,50)(H,45,49)(H,46,51)(H,53,54)/t32-,33-,34-,35?,36+/m1/s1
InChIKeyMRISHPNVMGCZCK-JFZUEOEDSA-N
MW747.98 g/mol
LogP2.36
Rot. Bonds20

About (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 130335616) has the molecular formula C41H61N7O6 and a molecular weight of 747.98 g/mol. Its IUPAC name is (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID130335616
Molecular FormulaC41H61N7O6
Molecular Weight747.98 g/mol
Exact Mass747.47
IUPAC Name(2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCC(N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C41H61N7O6/c1-28(2)25-34(46-39(51)35(27-30-15-8-4-9-16-30)45-37(49)32(43)26-29-13-6-3-7-14-29)38(50)44-33(17-10-5-11-21-42)40(52)47-23-19-31(20-24-47)48-22-12-18-36(48)41(53)54/h3-4,6-9,13-16,28,31-36H,5,10-12,17-27,42-43H2,1-2H3,(H,44,50)(H,45,49)(H,46,51)(H,53,54)/t32-,33-,34-,35?,36+/m1/s1
InChIKeyMRISHPNVMGCZCK-JFZUEOEDSA-N
XLogP2.36
TPSA200.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 139426745
N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 59751675
4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid
CID 139426576
1-[6-(2-aminoethylamino)-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 174951821
(2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146509793
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamothioylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167436762
4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-N-methylpiperazine-1-carboxamide
CID 155783319
(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide
CID 155783369
(2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 155783385
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 130335616) is (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is CC(C)C[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCC(N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is MRISHPNVMGCZCK-JFZUEOEDSA-N. The full InChI is InChI=1S/C41H61N7O6/c1-28(2)25-34(46-39(51)35(27-30-15-8-4-9-16-30)45-37(49)32(43)26-29-13-6-3-7-14-29)38(50)44-33(17-10-5-11-21-42)40(52)47-23-19-31(20-24-47)48-22-12-18-36(48)41(53)54/h3-4,6-9,13-16,28,31-36H,5,10-12,17-27,42-43H2,1-2H3,(H,44,50)(H,45,49)(H,46,51)(H,53,54)/t32-,33-,34-,35?,36+/m1/s1.
What are the key properties of (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 747.98 g/mol, XLogP of 2.36, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(2R)-7-amino-2-[[(2R)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130335616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).