(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C37H50N10O20 — CID 46241486

IUPAC(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H50N10O20/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67)/t21-,22-,23-/m0/s1
InChIKeyFIHVIDKDARACGD-VABKMULXSA-N
MW954.86 g/mol
LogP-3.33
Rot. Bonds33

About (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 46241486) has the molecular formula C37H50N10O20 and a molecular weight of 954.86 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID46241486
Molecular FormulaC37H50N10O20
Molecular Weight954.86 g/mol
Exact Mass954.32
IUPAC Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H50N10O20/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67)/t21-,22-,23-/m0/s1
InChIKeyFIHVIDKDARACGD-VABKMULXSA-N
XLogP-3.33
TPSA448.13 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.86
LogP ≤ 5-3.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 46241486) is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is FIHVIDKDARACGD-VABKMULXSA-N. The full InChI is InChI=1S/C37H50N10O20/c48-26(6-4-22(35(63)64)41-37(67)42-23(36(65)66)5-7-29(51)52)40-21(34(61)62)3-1-2-10-43(13-24-38-8-11-44(24)15-27(49)46(17-30(53)54)18-31(55)56)14-25-39-9-12-45(25)16-28(50)47(19-32(57)58)20-33(59)60/h8-9,11-12,21-23H,1-7,10,13-20H2,(H,40,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,41,42,67)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 954.86 g/mol, XLogP of -3.33, 33 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46241486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).