4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid

C39H59N7O6 — CID 53380609

IUPAC4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCNC(C)C)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C39H59N7O6/c1-26(2)23-32(35(48)43-31(17-11-12-20-42-27(3)4)37(50)46-21-18-39(41,19-22-46)38(51)52)45-36(49)33(25-29-15-9-6-10-16-29)44-34(47)30(40)24-28-13-7-5-8-14-28/h5-10,13-16,26-27,30-33,42H,11-12,17-25,40-41H2,1-4H3,(H,43,48)(H,44,47)(H,45,49)(H,51,52)/t30-,31-,32-,33-/m1/s1
InChIKeyQOBUOFLFAMKOJJ-XEXPGFJZSA-N
MW721.94 g/mol
LogP1.87
Rot. Bonds20

About 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid (PubChem CID 53380609) has the molecular formula C39H59N7O6 and a molecular weight of 721.94 g/mol. Its IUPAC name is 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid
PubChem CID53380609
Molecular FormulaC39H59N7O6
Molecular Weight721.94 g/mol
Exact Mass721.45
IUPAC Name4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCNC(C)C)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C39H59N7O6/c1-26(2)23-32(35(48)43-31(17-11-12-20-42-27(3)4)37(50)46-21-18-39(41,19-22-46)38(51)52)45-36(49)33(25-29-15-9-6-10-16-29)44-34(47)30(40)24-28-13-7-5-8-14-28/h5-10,13-16,26-27,30-33,42H,11-12,17-25,40-41H2,1-4H3,(H,43,48)(H,44,47)(H,45,49)(H,51,52)/t30-,31-,32-,33-/m1/s1
InChIKeyQOBUOFLFAMKOJJ-XEXPGFJZSA-N
XLogP1.87
TPSA208.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 51.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid (CID 53380609) is 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCNC(C)C)C(=O)N1CCC(N)(C(=O)O)CC1.
What is the InChIKey of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?
The InChIKey is QOBUOFLFAMKOJJ-XEXPGFJZSA-N. The full InChI is InChI=1S/C39H59N7O6/c1-26(2)23-32(35(48)43-31(17-11-12-20-42-27(3)4)37(50)46-21-18-39(41,19-22-46)38(51)52)45-36(49)33(25-29-15-9-6-10-16-29)44-34(47)30(40)24-28-13-7-5-8-14-28/h5-10,13-16,26-27,30-33,42H,11-12,17-25,40-41H2,1-4H3,(H,43,48)(H,44,47)(H,45,49)(H,51,52)/t30-,31-,32-,33-/m1/s1.
What are the key properties of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid?
4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 721.94 g/mol, XLogP of 1.87, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 53380609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).