(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C37H50N6O11 — CID 90665698

IUPAC(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)OC[C@@H](O)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C37H50N6O11/c1-22(2)16-29(42-37(53)54-21-25(45)20-44)36(52)43-15-9-14-30(43)35(51)41-28(18-24-12-7-4-8-13-24)34(50)40-27(17-23-10-5-3-6-11-23)33(49)39-26(32(38)48)19-31(46)47/h3-8,10-13,22,25-30,44-45H,9,14-21H2,1-2H3,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,53)(H,46,47)/t25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyNZUBKLHQHCRAFJ-WPMUBMLPSA-N
MW754.84 g/mol
LogP-0.63
Rot. Bonds20

About (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 90665698) has the molecular formula C37H50N6O11 and a molecular weight of 754.84 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID90665698
Molecular FormulaC37H50N6O11
Molecular Weight754.84 g/mol
Exact Mass754.35
IUPAC Name(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)OC[C@@H](O)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C37H50N6O11/c1-22(2)16-29(42-37(53)54-21-25(45)20-44)36(52)43-15-9-14-30(43)35(51)41-28(18-24-12-7-4-8-13-24)34(50)40-27(17-23-10-5-3-6-11-23)33(49)39-26(32(38)48)19-31(46)47/h3-8,10-13,22,25-30,44-45H,9,14-21H2,1-2H3,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,53)(H,46,47)/t25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyNZUBKLHQHCRAFJ-WPMUBMLPSA-N
XLogP-0.63
TPSA266.79 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.84
LogP ≤ 5-0.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 158730597
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 90665518
(3S)-4-amino-3-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 10351173
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 46223030
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22703536
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
(3S)-3-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 162672791
(3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10170245
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10307363
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(2S)-2-[[(2S)-4-amino-2-[[16-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 3012153
4-[2-[[4-amino-1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-4-oxobutanoic acid
CID 73128195

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 90665698) is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)OC[C@@H](O)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NZUBKLHQHCRAFJ-WPMUBMLPSA-N. The full InChI is InChI=1S/C37H50N6O11/c1-22(2)16-29(42-37(53)54-21-25(45)20-44)36(52)43-15-9-14-30(43)35(51)41-28(18-24-12-7-4-8-13-24)34(50)40-27(17-23-10-5-3-6-11-23)33(49)39-26(32(38)48)19-31(46)47/h3-8,10-13,22,25-30,44-45H,9,14-21H2,1-2H3,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,53)(H,46,47)/t25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 754.84 g/mol, XLogP of -0.63, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90665698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).