(3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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

C43H60N8O13 — CID 10795800

IUPAC(3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1
InChIInChI=1S/C43H60N8O13/c1-22(2)18-29(45-33(54)19-26-13-15-27(16-14-26)44-43(64)48-28-11-8-7-10-24(28)5)37(57)46-30(20-34(55)56)38(58)49-35(23(3)4)41(61)51-17-9-12-32(51)40(60)47-31(21-52)39(59)50-36(25(6)53)42(62)63/h7-8,10-11,13-16,22-23,25,29-32,35-36,52-53H,9,12,17-21H2,1-6H3,(H,45,54)(H,46,57)(H,47,60)(H,49,58)(H,50,59)(H,55,56)(H,62,63)(H2,44,48,64)/t25-,29+,30+,31+,32+,35+,36+/m1/s1
InChIKeyDZZGWIOPCRAELG-ZSLSYWIWSA-N
MW897.00 g/mol
LogP0.23
Rot. Bonds22

About (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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 10795800) has the molecular formula C43H60N8O13 and a molecular weight of 897.00 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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 CID10795800
Molecular FormulaC43H60N8O13
Molecular Weight897.00 g/mol
Exact Mass896.43
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1
InChIInChI=1S/C43H60N8O13/c1-22(2)18-29(45-33(54)19-26-13-15-27(16-14-26)44-43(64)48-28-11-8-7-10-24(28)5)37(57)46-30(20-34(55)56)38(58)49-35(23(3)4)41(61)51-17-9-12-32(51)40(60)47-31(21-52)39(59)50-36(25(6)53)42(62)63/h7-8,10-11,13-16,22-23,25,29-32,35-36,52-53H,9,12,17-21H2,1-6H3,(H,45,54)(H,46,57)(H,47,60)(H,49,58)(H,50,59)(H,55,56)(H,62,63)(H2,44,48,64)/t25-,29+,30+,31+,32+,35+,36+/m1/s1
InChIKeyDZZGWIOPCRAELG-ZSLSYWIWSA-N
XLogP0.23
TPSA322.00 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 50.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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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Related Compounds

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CID 23644713
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CID 23644714
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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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 10795800) is (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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 DZZGWIOPCRAELG-ZSLSYWIWSA-N. The full InChI is InChI=1S/C43H60N8O13/c1-22(2)18-29(45-33(54)19-26-13-15-27(16-14-26)44-43(64)48-28-11-8-7-10-24(28)5)37(57)46-30(20-34(55)56)38(58)49-35(23(3)4)41(61)51-17-9-12-32(51)40(60)47-31(21-52)39(59)50-36(25(6)53)42(62)63/h7-8,10-11,13-16,22-23,25,29-32,35-36,52-53H,9,12,17-21H2,1-6H3,(H,45,54)(H,46,57)(H,47,60)(H,49,58)(H,50,59)(H,55,56)(H,62,63)(H2,44,48,64)/t25-,29+,30+,31+,32+,35+,36+/m1/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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 897.00 g/mol, XLogP of 0.23, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-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 10795800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).