2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

C29H43N5O11S — CID 118565569

IUPAC2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESCC(=O)CCCCCNC(=S)Nc1ccc(C[C@H](CN(CCN(CC(=O)O)CC(=O)O)COC=O)N(COC=O)COC=O)cc1
InChIInChI=1S/C29H43N5O11S/c1-23(38)5-3-2-4-10-30-29(46)31-25-8-6-24(7-9-25)13-26(34(18-44-21-36)19-45-22-37)14-33(17-43-20-35)12-11-32(15-27(39)40)16-28(41)42/h6-9,20-22,26H,2-5,10-19H2,1H3,(H,39,40)(H,41,42)(H2,30,31,46)/t26-/m1/s1
InChIKeyGAOVXMCMIOYZMG-AREMUKBSSA-N
MW669.75 g/mol
LogP0.50
Rot. Bonds28

About 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 118565569) has the molecular formula C29H43N5O11S and a molecular weight of 669.75 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID118565569
Molecular FormulaC29H43N5O11S
Molecular Weight669.75 g/mol
Exact Mass669.27
IUPAC Name2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESCC(=O)CCCCCNC(=S)Nc1ccc(C[C@H](CN(CCN(CC(=O)O)CC(=O)O)COC=O)N(COC=O)COC=O)cc1
InChIInChI=1S/C29H43N5O11S/c1-23(38)5-3-2-4-10-30-29(46)31-25-8-6-24(7-9-25)13-26(34(18-44-21-36)19-45-22-37)14-33(17-43-20-35)12-11-32(15-27(39)40)16-28(41)42/h6-9,20-22,26H,2-5,10-19H2,1H3,(H,39,40)(H,41,42)(H2,30,31,46)/t26-/m1/s1
InChIKeyGAOVXMCMIOYZMG-AREMUKBSSA-N
XLogP0.50
TPSA204.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
CID 177228186
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
2-[[3-[4-[3-[[(4-azidobenzoyl)amino]methoxy]propylcarbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 166950860
11-[[2-[2-[[2-[bis(carboxymethyl)amino]-3-phenylpropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
CID 57215585
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
2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 44624688
2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid
CID 15639916
2-[[3-[4-[[5-[[(2S)-2,6-bis[[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]phenyl]-2-[bis(carboxymethyl)amino]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 59029644
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-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 162276168
6-[[2-[[2-oxo-2-(6-oxoheptylamino)ethyl]-[2-oxo-2-(4-oxopentylamino)ethyl]amino]acetyl]amino]-N-phenylhexanamide
CID 118017030

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 118565569) is 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is CC(=O)CCCCCNC(=S)Nc1ccc(C[C@H](CN(CCN(CC(=O)O)CC(=O)O)COC=O)N(COC=O)COC=O)cc1.
What is the InChIKey of 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is GAOVXMCMIOYZMG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H43N5O11S/c1-23(38)5-3-2-4-10-30-29(46)31-25-8-6-24(7-9-25)13-26(34(18-44-21-36)19-45-22-37)14-33(17-43-20-35)12-11-32(15-27(39)40)16-28(41)42/h6-9,20-22,26H,2-5,10-19H2,1H3,(H,39,40)(H,41,42)(H2,30,31,46)/t26-/m1/s1.
What are the key properties of 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 669.75 g/mol, XLogP of 0.50, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 118565569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).