disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride

C31H43N3Na2O10 — CID 173270428

IUPACdisodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)NCCCCCO.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C31H41N3O10.2Na.2H/c1-31(2,3)44-30(42)34-24(17-20-10-6-4-7-11-20)28(39)33-23(27(38)32-14-8-5-9-15-35)18-21-12-13-25(43-19-26(36)37)22(16-21)29(40)41;;;;/h4,6-7,10-13,16,23-24,35H,5,8-9,14-15,17-19H2,1-3H3,(H,32,38)(H,33,39)(H,34,42)(H,36,37)(H,40,41);;;;/q;2*+1;2*-1/t23-,24-;;;;/m0..../s1
InChIKeyLRVWBAYSWJZBMX-KUYBMFOZSA-N
MW663.68 g/mol
LogP-3.48
Rot. Bonds17

About disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride

disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride (PubChem CID 173270428) has the molecular formula C31H43N3Na2O10 and a molecular weight of 663.68 g/mol. Its IUPAC name is disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride.

Molecular Properties

Compound Namedisodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride
PubChem CID173270428
Molecular FormulaC31H43N3Na2O10
Molecular Weight663.68 g/mol
Exact Mass663.27
IUPAC Namedisodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)NCCCCCO.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C31H41N3O10.2Na.2H/c1-31(2,3)44-30(42)34-24(17-20-10-6-4-7-11-20)28(39)33-23(27(38)32-14-8-5-9-15-35)18-21-12-13-25(43-19-26(36)37)22(16-21)29(40)41;;;;/h4,6-7,10-13,16,23-24,35H,5,8-9,14-15,17-19H2,1-3H3,(H,32,38)(H,33,39)(H,34,42)(H,36,37)(H,40,41);;;;/q;2*+1;2*-1/t23-,24-;;;;/m0..../s1
InChIKeyLRVWBAYSWJZBMX-KUYBMFOZSA-N
XLogP-3.48
TPSA200.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.68
LogP ≤ 5-3.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride with MolForge

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Related Compounds

2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid
CID 18476987
2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate
CID 160922251
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid
CID 18476904
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10119675
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid
CID 18477032

Frequently Asked Questions

What is the IUPAC name of disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride?
The IUPAC name of disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride (CID 173270428) is disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride.
What is the SMILES notation for disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride?
The canonical SMILES for disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)NCCCCCO.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride?
The InChIKey is LRVWBAYSWJZBMX-KUYBMFOZSA-N. The full InChI is InChI=1S/C31H41N3O10.2Na.2H/c1-31(2,3)44-30(42)34-24(17-20-10-6-4-7-11-20)28(39)33-23(27(38)32-14-8-5-9-15-35)18-21-12-13-25(43-19-26(36)37)22(16-21)29(40)41;;;;/h4,6-7,10-13,16,23-24,35H,5,8-9,14-15,17-19H2,1-3H3,(H,32,38)(H,33,39)(H,34,42)(H,36,37)(H,40,41);;;;/q;2*+1;2*-1/t23-,24-;;;;/m0..../s1.
What are the key properties of disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride?
disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride has a molecular weight of 663.68 g/mol, XLogP of -3.48, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride is sourced from PubChem (CID 173270428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).