(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid

C36H49N7O8 — CID 10556712

IUPAC(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
InChIInChI=1S/C36H49N7O8/c1-20(2)17-26(39-29(44)18-23-12-14-24(15-13-23)38-36(51)41-25-10-7-6-9-22(25)5)33(48)40-27(19-30(45)46)34(49)42-31(21(3)4)35(50)43-16-8-11-28(43)32(37)47/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1
InChIKeyZLNBTVYNXDCEPU-KFZSMJGVSA-N
MW707.83 g/mol
LogP2.29
Rot. Bonds16

About (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 10556712) has the molecular formula C36H49N7O8 and a molecular weight of 707.83 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid
PubChem CID10556712
Molecular FormulaC36H49N7O8
Molecular Weight707.83 g/mol
Exact Mass707.36
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
InChIInChI=1S/C36H49N7O8/c1-20(2)17-26(39-29(44)18-23-12-14-24(15-13-23)38-36(51)41-25-10-7-6-9-22(25)5)33(48)40-27(19-30(45)46)34(49)42-31(21(3)4)35(50)43-16-8-11-28(43)32(37)47/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1
InChIKeyZLNBTVYNXDCEPU-KFZSMJGVSA-N
XLogP2.29
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 52.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid (CID 10556712) is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ZLNBTVYNXDCEPU-KFZSMJGVSA-N. The full InChI is InChI=1S/C36H49N7O8/c1-20(2)17-26(39-29(44)18-23-12-14-24(15-13-23)38-36(51)41-25-10-7-6-9-22(25)5)33(48)40-27(19-30(45)46)34(49)42-31(21(3)4)35(50)43-16-8-11-28(43)32(37)47/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 707.83 g/mol, XLogP of 2.29, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10556712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).