(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

C36H40N6O24 — CID 158255132

IUPAC(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
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)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)O
InChIInChI=1S/C36H40N6O24/c1-14(46)16-4-19(30(55)40-23(8-64-11-43)33(58)41-24(9-65-12-44)34(59)42-25(36(62)63)10-66-13-45)17(15(2)47)3-18(16)29(54)37-20(5-26(48)49)31(56)38-21(6-27(50)51)32(57)39-22(35(60)61)7-28(52)53/h3-4,11-13,20-25H,5-10H2,1-2H3,(H,37,54)(H,38,56)(H,39,57)(H,40,55)(H,41,58)(H,42,59)(H,48,49)(H,50,51)(H,52,53)(H,60,61)(H,62,63)/t20?,21-,22-,23?,24-,25-/m0/s1
InChIKeyYLVASESCJWMOQX-JJHCGYQOSA-N
MW940.73 g/mol
LogP-5.66
Rot. Bonds31

About (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

(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 (PubChem CID 158255132) has the molecular formula C36H40N6O24 and a molecular weight of 940.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158255132
Molecular FormulaC36H40N6O24
Molecular Weight940.73 g/mol
Exact Mass940.21
IUPAC Name(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
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)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)O
InChIInChI=1S/C36H40N6O24/c1-14(46)16-4-19(30(55)40-23(8-64-11-43)33(58)41-24(9-65-12-44)34(59)42-25(36(62)63)10-66-13-45)17(15(2)47)3-18(16)29(54)37-20(5-26(48)49)31(56)38-21(6-27(50)51)32(57)39-22(35(60)61)7-28(52)53/h3-4,11-13,20-25H,5-10H2,1-2H3,(H,37,54)(H,38,56)(H,39,57)(H,40,55)(H,41,58)(H,42,59)(H,48,49)(H,50,51)(H,52,53)(H,60,61)(H,62,63)/t20?,21-,22-,23?,24-,25-/m0/s1
InChIKeyYLVASESCJWMOQX-JJHCGYQOSA-N
XLogP-5.66
TPSA474.14 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.73
LogP ≤ 5-5.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)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)O.
What is the InChIKey of (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?
The InChIKey is YLVASESCJWMOQX-JJHCGYQOSA-N. The full InChI is InChI=1S/C36H40N6O24/c1-14(46)16-4-19(30(55)40-23(8-64-11-43)33(58)41-24(9-65-12-44)34(59)42-25(36(62)63)10-66-13-45)17(15(2)47)3-18(16)29(54)37-20(5-26(48)49)31(56)38-21(6-27(50)51)32(57)39-22(35(60)61)7-28(52)53/h3-4,11-13,20-25H,5-10H2,1-2H3,(H,37,54)(H,38,56)(H,39,57)(H,40,55)(H,41,58)(H,42,59)(H,48,49)(H,50,51)(H,52,53)(H,60,61)(H,62,63)/t20?,21-,22-,23?,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 940.73 g/mol, XLogP of -5.66, 31 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158255132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).