(2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid

C44H50N8O30 — CID 159177434

IUPAC(2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(=O)c1cc(C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)c(C(C)=O)cc1C(=O)NC(COC=O)C(=O)N[C@H](COC=O)C(=O)N[C@H](COC=O)C(=O)N[C@H](COC=O)C(=O)O
InChIInChI=1S/C44H50N8O30/c1-17(57)19-4-22(36(68)49-27(9-79-13-53)40(72)50-28(10-80-14-54)41(73)51-29(11-81-15-55)42(74)52-30(44(77)78)12-82-16-56)20(18(2)58)3-21(19)35(67)45-23(5-31(59)60)37(69)46-24(6-32(61)62)38(70)47-25(7-33(63)64)39(71)48-26(43(75)76)8-34(65)66/h3-4,13-16,23-30H,5-12H2,1-2H3,(H,45,67)(H,46,69)(H,47,70)(H,48,71)(H,49,68)(H,50,72)(H,51,73)(H,52,74)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,75,76)(H,77,78)/t23?,24-,25-,26-,27?,28-,29-,30-/m1/s1
InChIKeyKMLNPSXQQNMAAE-YHYDJGIOSA-N
MW1170.91 g/mol
LogP-8.04
Rot. Bonds40

About (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid

(2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 159177434) has the molecular formula C44H50N8O30 and a molecular weight of 1170.91 g/mol. Its IUPAC name is (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
PubChem CID159177434
Molecular FormulaC44H50N8O30
Molecular Weight1170.91 g/mol
Exact Mass1170.26
IUPAC Name(2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(=O)c1cc(C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)c(C(C)=O)cc1C(=O)NC(COC=O)C(=O)N[C@H](COC=O)C(=O)N[C@H](COC=O)C(=O)N[C@H](COC=O)C(=O)O
InChIInChI=1S/C44H50N8O30/c1-17(57)19-4-22(36(68)49-27(9-79-13-53)40(72)50-28(10-80-14-54)41(73)51-29(11-81-15-55)42(74)52-30(44(77)78)12-82-16-56)20(18(2)58)3-21(19)35(67)45-23(5-31(59)60)37(69)46-24(6-32(61)62)38(70)47-25(7-33(63)64)39(71)48-26(43(75)76)8-34(65)66/h3-4,13-16,23-30H,5-12H2,1-2H3,(H,45,67)(H,46,69)(H,47,70)(H,48,71)(H,49,68)(H,50,72)(H,51,73)(H,52,74)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,75,76)(H,77,78)/t23?,24-,25-,26-,27?,28-,29-,30-/m1/s1
InChIKeyKMLNPSXQQNMAAE-YHYDJGIOSA-N
XLogP-8.04
TPSA595.94 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.91
LogP ≤ 5-8.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2S)-1-[[(1S)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 158255132
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-methoxypropanoic acid
CID 81076526
2-(1,2-diformyloxyethylamino)butanedioic acid
CID 87160000
(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid
CID 90175777
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614
2-[(2-hydroxy-5-iodobenzoyl)amino]-3-methoxypropanoic acid
CID 107731415
2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
CID 78910205
2-[(2-acetylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 175133193
2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
CID 114020996

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (CID 159177434) is (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is CC(=O)c1cc(C(=O)NC(CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)c(C(C)=O)cc1C(=O)NC(COC=O)C(=O)N[C@H](COC=O)C(=O)N[C@H](COC=O)C(=O)N[C@H](COC=O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is KMLNPSXQQNMAAE-YHYDJGIOSA-N. The full InChI is InChI=1S/C44H50N8O30/c1-17(57)19-4-22(36(68)49-27(9-79-13-53)40(72)50-28(10-80-14-54)41(73)51-29(11-81-15-55)42(74)52-30(44(77)78)12-82-16-56)20(18(2)58)3-21(19)35(67)45-23(5-31(59)60)37(69)46-24(6-32(61)62)38(70)47-25(7-33(63)64)39(71)48-26(43(75)76)8-34(65)66/h3-4,13-16,23-30H,5-12H2,1-2H3,(H,45,67)(H,46,69)(H,47,70)(H,48,71)(H,49,68)(H,50,72)(H,51,73)(H,52,74)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,75,76)(H,77,78)/t23?,24-,25-,26-,27?,28-,29-,30-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
(2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 1170.91 g/mol, XLogP of -8.04, 40 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[3-carboxy-2-[[2,5-diacetyl-4-[[1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-formyloxyethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-3-formyloxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 159177434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).