2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C36H52N10O19S2 — CID 123282275

IUPAC2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESNNNC(=O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C36H52N10O19S2/c37-46-45-36(64)65-11-12-66-67-17-24(33(60)61)42-30(55)23(15-28(52)53)41-29(54)22(14-27(50)51)40-25(47)13-18-4-6-19(7-5-18)16-39-34(62)38-10-2-1-3-20(31(56)57)43-35(63)44-21(32(58)59)8-9-26(48)49/h4-7,20-24,46H,1-3,8-17,37H2,(H,40,47)(H,41,54)(H,42,55)(H,45,64)(H,48,49)(H,50,51)(H,52,53)(H,56,57)(H,58,59)(H,60,61)(H2,38,39,62)(H2,43,44,63)
InChIKeyLFVKYEXDZHZOAC-UHFFFAOYSA-N
MW993.00 g/mol
LogP-2.76
Rot. Bonds33

About 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 123282275) has the molecular formula C36H52N10O19S2 and a molecular weight of 993.00 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID123282275
Molecular FormulaC36H52N10O19S2
Molecular Weight993.00 g/mol
Exact Mass992.29
IUPAC Name2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESNNNC(=O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C36H52N10O19S2/c37-46-45-36(64)65-11-12-66-67-17-24(33(60)61)42-30(55)23(15-28(52)53)41-29(54)22(14-27(50)51)40-25(47)13-18-4-6-19(7-5-18)16-39-34(62)38-10-2-1-3-20(31(56)57)43-35(63)44-21(32(58)59)8-9-26(48)49/h4-7,20-24,46H,1-3,8-17,37H2,(H,40,47)(H,41,54)(H,42,55)(H,45,64)(H,48,49)(H,50,51)(H,52,53)(H,56,57)(H,58,59)(H,60,61)(H2,38,39,62)(H2,43,44,63)
InChIKeyLFVKYEXDZHZOAC-UHFFFAOYSA-N
XLogP-2.76
TPSA469.74 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.00
LogP ≤ 5-2.76
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146184816
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167097617
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167097596
(2S)-2-[[(2R)-6-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 129083125
(2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 166722735
(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2R)-1-[[(1S)-2-[2-(acetamidocarbamoyloxy)ethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155066219
(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118460060
(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155138474
(2S)-2-[5-[[4-[2-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 166690532
(2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid
CID 158743136
(2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 144629408
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 71539018

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 123282275) is 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid is NNNC(=O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is LFVKYEXDZHZOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N10O19S2/c37-46-45-36(64)65-11-12-66-67-17-24(33(60)61)42-30(55)23(15-28(52)53)41-29(54)22(14-27(50)51)40-25(47)13-18-4-6-19(7-5-18)16-39-34(62)38-10-2-1-3-20(31(56)57)43-35(63)44-21(32(58)59)8-9-26(48)49/h4-7,20-24,46H,1-3,8-17,37H2,(H,40,47)(H,41,54)(H,42,55)(H,45,64)(H,48,49)(H,50,51)(H,52,53)(H,56,57)(H,58,59)(H,60,61)(H2,38,39,62)(H2,43,44,63).
What are the key properties of 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 993.00 g/mol, XLogP of -2.76, 33 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[[4-[2-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-[2-(hydrazinylcarbamoyloxy)ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 123282275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).