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

C37H51FN10O18 — CID 88856887

IUPAC(2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(CC(F)N(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H51FN10O18/c1-21(34(61)41-7-3-2-4-22(35(62)63)42-37(66)43-23(36(64)65)5-6-29(51)52)12-24(38)46(13-25-39-8-10-44(25)15-27(49)47(17-30(53)54)18-31(55)56)14-26-40-9-11-45(26)16-28(50)48(19-32(57)58)20-33(59)60/h8-11,21-24H,2-7,12-20H2,1H3,(H,41,61)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63)(H,64,65)(H2,42,43,66)/t21?,22-,23-,24?/m0/s1
InChIKeyYTIYHENNWDMPRM-XZZNXKJUSA-N
MW942.86 g/mol
LogP-2.24
Rot. Bonds32

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

(2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 88856887) has the molecular formula C37H51FN10O18 and a molecular weight of 942.86 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID88856887
Molecular FormulaC37H51FN10O18
Molecular Weight942.86 g/mol
Exact Mass942.34
IUPAC Name(2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(CC(F)N(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H51FN10O18/c1-21(34(61)41-7-3-2-4-22(35(62)63)42-37(66)43-23(36(64)65)5-6-29(51)52)12-24(38)46(13-25-39-8-10-44(25)15-27(49)47(17-30(53)54)18-31(55)56)14-26-40-9-11-45(26)16-28(50)48(19-32(57)58)20-33(59)60/h8-11,21-24H,2-7,12-20H2,1H3,(H,41,61)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63)(H,64,65)(H2,42,43,66)/t21?,22-,23-,24?/m0/s1
InChIKeyYTIYHENNWDMPRM-XZZNXKJUSA-N
XLogP-2.24
TPSA410.83 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.86
LogP ≤ 5-2.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 88856887) is (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(CC(F)N(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YTIYHENNWDMPRM-XZZNXKJUSA-N. The full InChI is InChI=1S/C37H51FN10O18/c1-21(34(61)41-7-3-2-4-22(35(62)63)42-37(66)43-23(36(64)65)5-6-29(51)52)12-24(38)46(13-25-39-8-10-44(25)15-27(49)47(17-30(53)54)18-31(55)56)14-26-40-9-11-45(26)16-28(50)48(19-32(57)58)20-33(59)60/h8-11,21-24H,2-7,12-20H2,1H3,(H,41,61)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63)(H,64,65)(H2,42,43,66)/t21?,22-,23-,24?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 942.86 g/mol, XLogP of -2.24, 32 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 88856887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).