2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid

C30H55N5O10S — CID 144815075

IUPAC2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid
SMILESCC(C)(C)OC(=O)CN1CCCN2CCN(CCCN([C@H](CCC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C30H55N5O10S/c1-29(2,3)44-26(37)21-34-13-7-11-33-16-15-32(17-18-34)12-8-14-35(20-19-33)24(28(40)45-30(4,5)6)9-10-25(36)31-23(27(38)39)22-46(41,42)43/h23-24H,7-22H2,1-6H3,(H,31,36)(H,38,39)(H,41,42,43)/t23?,24-/m1/s1
InChIKeyQQOZFJYOYIUYIV-XMMISQBUSA-N
MW677.86 g/mol
LogP0.29
Rot. Bonds11

About 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid

2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid (PubChem CID 144815075) has the molecular formula C30H55N5O10S and a molecular weight of 677.86 g/mol. Its IUPAC name is 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid
PubChem CID144815075
Molecular FormulaC30H55N5O10S
Molecular Weight677.86 g/mol
Exact Mass677.37
IUPAC Name2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid
SMILESCC(C)(C)OC(=O)CN1CCCN2CCN(CCCN([C@H](CCC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C30H55N5O10S/c1-29(2,3)44-26(37)21-34-13-7-11-33-16-15-32(17-18-34)12-8-14-35(20-19-33)24(28(40)45-30(4,5)6)9-10-25(36)31-23(27(38)39)22-46(41,42)43/h23-24H,7-22H2,1-6H3,(H,31,36)(H,38,39)(H,41,42,43)/t23?,24-/m1/s1
InChIKeyQQOZFJYOYIUYIV-XMMISQBUSA-N
XLogP0.29
TPSA186.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic 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

(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58766314
(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid
CID 158420982
4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 121300665
(2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid
CID 122581334
tert-butyl 6-amino-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoate
CID 126600140
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
(2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate
CID 170966517
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-(propan-2-ylamino)pentanoic acid;2-[11-(carboxymethyl)-13-(2-methylpropyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 163850411
tert-butyl 5-oxo-5-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 170966577

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid (CID 144815075) is 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid is CC(C)(C)OC(=O)CN1CCCN2CCN(CCCN([C@H](CCC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid?
The InChIKey is QQOZFJYOYIUYIV-XMMISQBUSA-N. The full InChI is InChI=1S/C30H55N5O10S/c1-29(2,3)44-26(37)21-34-13-7-11-33-16-15-32(17-18-34)12-8-14-35(20-19-33)24(28(40)45-30(4,5)6)9-10-25(36)31-23(27(38)39)22-46(41,42)43/h23-24H,7-22H2,1-6H3,(H,31,36)(H,38,39)(H,41,42,43)/t23?,24-/m1/s1.
What are the key properties of 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid?
2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid has a molecular weight of 677.86 g/mol, XLogP of 0.29, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid is sourced from PubChem (CID 144815075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).