(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C43H58N8O16 — CID 10234888

IUPAC(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C43H58N8O16/c1-20(2)34(49-39(62)30(19-33(57)58)46-36(59)21(3)45-40(63)31-6-5-15-51(31)42(65)27(44)18-32(55)56)41(64)48-28(16-23-7-11-25(53)12-8-23)37(60)47-29(17-24-9-13-26(54)14-10-24)38(61)50-35(22(4)52)43(66)67/h7-14,20-22,27-31,34-35,52-54H,5-6,15-19,44H2,1-4H3,(H,45,63)(H,46,59)(H,47,60)(H,48,64)(H,49,62)(H,50,61)(H,55,56)(H,57,58)(H,66,67)/t21-,22+,27-,28-,29-,30-,31-,34-,35-/m0/s1
InChIKeyDKRQYDWVAKFWJW-PEFFUGSHSA-N
MW942.98 g/mol
LogP-2.80
Rot. Bonds24

About (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 10234888) has the molecular formula C43H58N8O16 and a molecular weight of 942.98 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID10234888
Molecular FormulaC43H58N8O16
Molecular Weight942.98 g/mol
Exact Mass942.40
IUPAC Name(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C43H58N8O16/c1-20(2)34(49-39(62)30(19-33(57)58)46-36(59)21(3)45-40(63)31-6-5-15-51(31)42(65)27(44)18-32(55)56)41(64)48-28(16-23-7-11-25(53)12-8-23)37(60)47-29(17-24-9-13-26(54)14-10-24)38(61)50-35(22(4)52)43(66)67/h7-14,20-22,27-31,34-35,52-54H,5-6,15-19,44H2,1-4H3,(H,45,63)(H,46,59)(H,47,60)(H,48,64)(H,49,62)(H,50,61)(H,55,56)(H,57,58)(H,66,67)/t21-,22+,27-,28-,29-,30-,31-,34-,35-/m0/s1
InChIKeyDKRQYDWVAKFWJW-PEFFUGSHSA-N
XLogP-2.80
TPSA393.52 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.98
LogP ≤ 5-2.80
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 75988613
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 11228079
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 67869230
3-amino-4-[2-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252449
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18300314
2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 13385160
(4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10307001
2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750705
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238468
(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 91974285
3-amino-4-[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252287
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11629469

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 10234888) is (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DKRQYDWVAKFWJW-PEFFUGSHSA-N. The full InChI is InChI=1S/C43H58N8O16/c1-20(2)34(49-39(62)30(19-33(57)58)46-36(59)21(3)45-40(63)31-6-5-15-51(31)42(65)27(44)18-32(55)56)41(64)48-28(16-23-7-11-25(53)12-8-23)37(60)47-29(17-24-9-13-26(54)14-10-24)38(61)50-35(22(4)52)43(66)67/h7-14,20-22,27-31,34-35,52-54H,5-6,15-19,44H2,1-4H3,(H,45,63)(H,46,59)(H,47,60)(H,48,64)(H,49,62)(H,50,61)(H,55,56)(H,57,58)(H,66,67)/t21-,22+,27-,28-,29-,30-,31-,34-,35-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 942.98 g/mol, XLogP of -2.80, 24 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 10234888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).