(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C44H60N6O7 — CID 10700450

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C44H60N6O7/c1-6-7-23-45-44(57)50-37(27-32-19-13-9-14-20-32)42(54)47-34(24-29(2)3)39(51)48-36(26-31-17-11-8-12-18-31)41(53)46-35(25-30(4)5)40(52)49-38(43(55)56)28-33-21-15-10-16-22-33/h8-22,29-30,34-38H,6-7,23-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,51)(H,49,52)(H,55,56)(H2,45,50,57)/t34-,35-,36+,37+,38+/m1/s1
InChIKeyVWBSNXDZPWLJMJ-DSVGPAFQSA-N
MW785.00 g/mol
LogP4.30
Rot. Bonds23

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10700450) has the molecular formula C44H60N6O7 and a molecular weight of 785.00 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10700450
Molecular FormulaC44H60N6O7
Molecular Weight785.00 g/mol
Exact Mass784.45
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C44H60N6O7/c1-6-7-23-45-44(57)50-37(27-32-19-13-9-14-20-32)42(54)47-34(24-29(2)3)39(51)48-36(26-31-17-11-8-12-18-31)41(53)46-35(25-30(4)5)40(52)49-38(43(55)56)28-33-21-15-10-16-22-33/h8-22,29-30,34-38H,6-7,23-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,51)(H,49,52)(H,55,56)(H2,45,50,57)/t34-,35-,36+,37+,38+/m1/s1
InChIKeyVWBSNXDZPWLJMJ-DSVGPAFQSA-N
XLogP4.30
TPSA194.83 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 54.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

Nateglinide
CID 5311309
Difelikefalin
CID 24794466
Antipain
CID 37817
Chymostatin
CID 443119
Nelipepimut-S
CID 9941306
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
L-685,458
CID 5479543
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 10700450) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VWBSNXDZPWLJMJ-DSVGPAFQSA-N. The full InChI is InChI=1S/C44H60N6O7/c1-6-7-23-45-44(57)50-37(27-32-19-13-9-14-20-32)42(54)47-34(24-29(2)3)39(51)48-36(26-31-17-11-8-12-18-31)41(53)46-35(25-30(4)5)40(52)49-38(43(55)56)28-33-21-15-10-16-22-33/h8-22,29-30,34-38H,6-7,23-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,51)(H,49,52)(H,55,56)(H2,45,50,57)/t34-,35-,36+,37+,38+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 785.00 g/mol, XLogP of 4.30, 23 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(butylcarbamoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10700450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).