(2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C35H50N7O22PS — CID 24748409

IUPAC(2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H50N7O22PS/c43-25(37-24(34(60)61)18-64-65(62,63)39-23(33(58)59)6-8-26(44)45)7-5-22(32(56)57)38-35(66)36-20-3-1-19(2-4-20)11-21(42(16-30(52)53)17-31(54)55)12-40(13-27(46)47)9-10-41(14-28(48)49)15-29(50)51/h1-4,21-24H,5-18H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,36,38,66)(H2,39,62,63)/t21?,22-,23-,24-/m0/s1
InChIKeyHUSZJRFOODRZLO-NSBVFQKPSA-N
MW983.85 g/mol
LogP-2.96
Rot. Bonds35

About (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 24748409) has the molecular formula C35H50N7O22PS and a molecular weight of 983.85 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
PubChem CID24748409
Molecular FormulaC35H50N7O22PS
Molecular Weight983.85 g/mol
Exact Mass983.25
IUPAC Name(2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C35H50N7O22PS/c43-25(37-24(34(60)61)18-64-65(62,63)39-23(33(58)59)6-8-26(44)45)7-5-22(32(56)57)38-35(66)36-20-3-1-19(2-4-20)11-21(42(16-30(52)53)17-31(54)55)12-40(13-27(46)47)9-10-41(14-28(48)49)15-29(50)51/h1-4,21-24H,5-18H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,36,38,66)(H2,39,62,63)/t21?,22-,23-,24-/m0/s1
InChIKeyHUSZJRFOODRZLO-NSBVFQKPSA-N
XLogP-2.96
TPSA457.14 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.85
LogP ≤ 5-2.96
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 163276122
2-[[(2S)-3-[4-[2-[[(5R)-6-amino-5-[[2-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]acetyl]amino]-6-oxohexyl]amino]-2-sulfanylideneethyl]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 162297465
(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 24748338
2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 146322794
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 88954827
2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 162276168
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
CID 163477255
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
CID 163645157
(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 138719861
2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 118565569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 24748409) is (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=S)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
The InChIKey is HUSZJRFOODRZLO-NSBVFQKPSA-N. The full InChI is InChI=1S/C35H50N7O22PS/c43-25(37-24(34(60)61)18-64-65(62,63)39-23(33(58)59)6-8-26(44)45)7-5-22(32(56)57)38-35(66)36-20-3-1-19(2-4-20)11-21(42(16-30(52)53)17-31(54)55)12-40(13-27(46)47)9-10-41(14-28(48)49)15-29(50)51/h1-4,21-24H,5-18H2,(H,37,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,36,38,66)(H2,39,62,63)/t21?,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?
(2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 983.85 g/mol, XLogP of -2.96, 35 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-[[(4S)-4-[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 24748409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).