(2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C38H55N7O6S — CID 15931130

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIInChI=1S/C38H55N7O6S/c1-25(2)22-29(35(48)42-28(34(40)47)18-21-52-3)43-37(50)32-16-11-20-45(32)38(51)31(24-27-14-8-5-9-15-27)44-36(49)30(41-33(46)17-10-19-39)23-26-12-6-4-7-13-26/h4-9,12-15,25,28-32H,10-11,16-24,39H2,1-3H3,(H2,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t28-,29-,30-,31-,32-/m0/s1
InChIKeySDCUSWPPZCMQOD-XDIGFQIYSA-N
MW737.97 g/mol
LogP1.43
Rot. Bonds21

About (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 15931130) has the molecular formula C38H55N7O6S and a molecular weight of 737.97 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID15931130
Molecular FormulaC38H55N7O6S
Molecular Weight737.97 g/mol
Exact Mass737.39
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIInChI=1S/C38H55N7O6S/c1-25(2)22-29(35(48)42-28(34(40)47)18-21-52-3)43-37(50)32-16-11-20-45(32)38(51)31(24-27-14-8-5-9-15-27)44-36(49)30(41-33(46)17-10-19-39)23-26-12-6-4-7-13-26/h4-9,12-15,25,28-32H,10-11,16-24,39H2,1-3H3,(H2,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t28-,29-,30-,31-,32-/m0/s1
InChIKeySDCUSWPPZCMQOD-XDIGFQIYSA-N
XLogP1.43
TPSA205.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.97
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 15931130) is (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SDCUSWPPZCMQOD-XDIGFQIYSA-N. The full InChI is InChI=1S/C38H55N7O6S/c1-25(2)22-29(35(48)42-28(34(40)47)18-21-52-3)43-37(50)32-16-11-20-45(32)38(51)31(24-27-14-8-5-9-15-27)44-36(49)30(41-33(46)17-10-19-39)23-26-12-6-4-7-13-26/h4-9,12-15,25,28-32H,10-11,16-24,39H2,1-3H3,(H2,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 737.97 g/mol, XLogP of 1.43, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15931130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).