(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

C35H51N7O6S — CID 15931129

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIInChI=1S/C35H51N7O6S/c1-23(2)19-27(34(47)41-26(32(37)45)16-18-49-3)40-31(44)22-38-33(46)28(20-24-11-6-4-7-12-24)42-35(48)29(39-30(43)15-10-17-36)21-25-13-8-5-9-14-25/h4-9,11-14,23,26-29H,10,15-22,36H2,1-3H3,(H2,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H,42,48)/t26-,27-,28-,29-/m0/s1
InChIKeyRCHZNZRDPVGELR-DZUOILHNSA-N
MW697.90 g/mol
LogP0.55
Rot. Bonds22

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 15931129) has the molecular formula C35H51N7O6S and a molecular weight of 697.90 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
PubChem CID15931129
Molecular FormulaC35H51N7O6S
Molecular Weight697.90 g/mol
Exact Mass697.36
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIInChI=1S/C35H51N7O6S/c1-23(2)19-27(34(47)41-26(32(37)45)16-18-49-3)40-31(44)22-38-33(46)28(20-24-11-6-4-7-12-24)42-35(48)29(39-30(43)15-10-17-36)21-25-13-8-5-9-14-25/h4-9,11-14,23,26-29H,10,15-22,36H2,1-3H3,(H2,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H,42,48)/t26-,27-,28-,29-/m0/s1
InChIKeyRCHZNZRDPVGELR-DZUOILHNSA-N
XLogP0.55
TPSA214.61 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 50.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

Substance P
CID 36511
Selepressin
CID 53330936
Felypressin
CID 14257662
Pexiganan
CID 16132253
Senktide
CID 108147
Planktocyclin
CID 23655167
FTase inhibitor I
CID 132887
Substance P (6-11)
CID 122140
Fmrfamide
CID 10100083
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine
CID 448249
Almiramide C
CID 46237304
GI 129471
CID 5748217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 15931129) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The InChIKey is RCHZNZRDPVGELR-DZUOILHNSA-N. The full InChI is InChI=1S/C35H51N7O6S/c1-23(2)19-27(34(47)41-26(32(37)45)16-18-49-3)40-31(44)22-38-33(46)28(20-24-11-6-4-7-12-24)42-35(48)29(39-30(43)15-10-17-36)21-25-13-8-5-9-14-25/h4-9,11-14,23,26-29H,10,15-22,36H2,1-3H3,(H2,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H,42,48)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 697.90 g/mol, XLogP of 0.55, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 15931129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).