(E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid

C37H45N3O10S — CID 160773822

IUPAC(E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid
SMILESC=C(O)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O)C(C)C
InChIInChI=1S/C37H45N3O10S/c1-23(2)30(37(47)39-28(19-34(43)44)14-15-51(4,48)49)20-33(42)32(17-27-21-38-31-13-9-8-12-29(27)31)40-36(46)26(16-24(3)41)18-35(45)50-22-25-10-6-5-7-11-25/h5-15,21,23,26,28,30,32,38,41H,3,16-20,22H2,1-2,4H3,(H,39,47)(H,40,46)(H,43,44)/b15-14+/t26-,28-,30+,32+/m1/s1
InChIKeyRZRFLAKNGRGZNX-HVIHGMHTSA-N
MW723.85 g/mol
LogP4.16
Rot. Bonds20

About (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid

(E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid (PubChem CID 160773822) has the molecular formula C37H45N3O10S and a molecular weight of 723.85 g/mol. Its IUPAC name is (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid
PubChem CID160773822
Molecular FormulaC37H45N3O10S
Molecular Weight723.85 g/mol
Exact Mass723.28
IUPAC Name(E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid
SMILESC=C(O)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O)C(C)C
InChIInChI=1S/C37H45N3O10S/c1-23(2)30(37(47)39-28(19-34(43)44)14-15-51(4,48)49)20-33(42)32(17-27-21-38-31-13-9-8-12-29(27)31)40-36(46)26(16-24(3)41)18-35(45)50-22-25-10-6-5-7-11-25/h5-15,21,23,26,28,30,32,38,41H,3,16-20,22H2,1-2,4H3,(H,39,47)(H,40,46)(H,43,44)/b15-14+/t26-,28-,30+,32+/m1/s1
InChIKeyRZRFLAKNGRGZNX-HVIHGMHTSA-N
XLogP4.16
TPSA209.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.85
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid with MolForge

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Related Compounds

5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5R)-6-methyl-1-(1-methylindol-3-yl)-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 153007320
5-O-benzyl 1-O-ethyl (3R)-3-[[(1S,4S)-4-[[(E,3S)-5-ethoxy-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147604936
(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid
CID 158164436
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate
CID 129271352
[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid
CID 167613726
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid?
The IUPAC name of (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid (CID 160773822) is (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid.
What is the SMILES notation for (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid?
The canonical SMILES for (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid is C=C(O)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O)C(C)C.
What is the InChIKey of (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid?
The InChIKey is RZRFLAKNGRGZNX-HVIHGMHTSA-N. The full InChI is InChI=1S/C37H45N3O10S/c1-23(2)30(37(47)39-28(19-34(43)44)14-15-51(4,48)49)20-33(42)32(17-27-21-38-31-13-9-8-12-29(27)31)40-36(46)26(16-24(3)41)18-35(45)50-22-25-10-6-5-7-11-25/h5-15,21,23,26,28,30,32,38,41H,3,16-20,22H2,1-2,4H3,(H,39,47)(H,40,46)(H,43,44)/b15-14+/t26-,28-,30+,32+/m1/s1.
What are the key properties of (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid?
(E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid has a molecular weight of 723.85 g/mol, XLogP of 4.16, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid is sourced from PubChem (CID 160773822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).