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

C37H49FN10O20 — CID 88856926

IUPAC(2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]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(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H49FN10O20/c1-19(33(36(66)67)43-25(49)4-2-20(34(62)63)41-37(68)42-21(35(64)65)3-5-28(52)53)10-22(38)46(11-23-39-6-8-44(23)13-26(50)47(15-29(54)55)16-30(56)57)12-24-40-7-9-45(24)14-27(51)48(17-31(58)59)18-32(60)61/h6-9,19-22,33H,2-5,10-18H2,1H3,(H,43,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,41,42,68)/t19?,20-,21-,22?,33?/m0/s1
InChIKeyKSKBMCSLEOSINI-USEGBDSVSA-N
MW972.85 g/mol
LogP-3.18
Rot. Bonds32

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

(2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 88856926) has the molecular formula C37H49FN10O20 and a molecular weight of 972.85 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID88856926
Molecular FormulaC37H49FN10O20
Molecular Weight972.85 g/mol
Exact Mass972.31
IUPAC Name(2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]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(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C37H49FN10O20/c1-19(33(36(66)67)43-25(49)4-2-20(34(62)63)41-37(68)42-21(35(64)65)3-5-28(52)53)10-22(38)46(11-23-39-6-8-44(23)13-26(50)47(15-29(54)55)16-30(56)57)12-24-40-7-9-45(24)14-27(51)48(17-31(58)59)18-32(60)61/h6-9,19-22,33H,2-5,10-18H2,1H3,(H,43,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,41,42,68)/t19?,20-,21-,22?,33?/m0/s1
InChIKeyKSKBMCSLEOSINI-USEGBDSVSA-N
XLogP-3.18
TPSA448.13 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.85
LogP ≤ 5-3.18
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Related Compounds

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(2S)-2-[[(1S)-5-[[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-(fluoromethyl)butanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 68171254
(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
(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;methanone;technetium(4+);chloride
CID 129720711
(3s,3'S,3''S,7s,7'S,7''s)-24,24',24''-(((1,4,7-triazonane-1,4,7-triyl)tris(methylene))tris(1h-imidazole-2,1-diyl))tris(5,13,20-trioxo-4,6,12,19-tetraazatetracosane-1,3,7-tricarboxylic acid)
CID 172432240
Technetium Tc99m trofolastat chloride
CID 71484495
Technetium Tc-99m trofolastat cation
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(OC-6-33)-Tricarbonyl(N2-(((1S)-1,3-dicarboxypropyl)carbamoyl)-L-gamma-glutamyl-N6,N6-bis((1-(2-(bis(carboxymethyl)amino)-2-oxoethyl)-1H-imidazol-2-YL-kappaN3)methyl)-L-lysine-kappaN6)(99mtc)technetium(+)
CID 165411861
(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 46206997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 88856926) is (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]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(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is KSKBMCSLEOSINI-USEGBDSVSA-N. The full InChI is InChI=1S/C37H49FN10O20/c1-19(33(36(66)67)43-25(49)4-2-20(34(62)63)41-37(68)42-21(35(64)65)3-5-28(52)53)10-22(38)46(11-23-39-6-8-44(23)13-26(50)47(15-29(54)55)16-30(56)57)12-24-40-7-9-45(24)14-27(51)48(17-31(58)59)18-32(60)61/h6-9,19-22,33H,2-5,10-18H2,1H3,(H,43,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,41,42,68)/t19?,20-,21-,22?,33?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 972.85 g/mol, XLogP of -3.18, 32 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 88856926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).