(2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C33H39Cl2N5O7S — CID 122532757

IUPAC(2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCc1csc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H39Cl2N5O7S/c1-32(2,3)46-30(44)39-29(40-31(45)47-33(4,5)6)36-16-8-9-21-18-48-27(37-21)20-14-12-19(13-15-20)17-24(28(42)43)38-26(41)25-22(34)10-7-11-23(25)35/h7,10-15,18,24H,8-9,16-17H2,1-6H3,(H,38,41)(H,42,43)(H2,36,39,40,44,45)/t24-/m0/s1
InChIKeyQBBQPEXZOYAMKF-DEOSSOPVSA-N
MW720.68 g/mol
LogP6.88
Rot. Bonds10

About (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 122532757) has the molecular formula C33H39Cl2N5O7S and a molecular weight of 720.68 g/mol. Its IUPAC name is (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID122532757
Molecular FormulaC33H39Cl2N5O7S
Molecular Weight720.68 g/mol
Exact Mass719.19
IUPAC Name(2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCc1csc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H39Cl2N5O7S/c1-32(2,3)46-30(44)39-29(40-31(45)47-33(4,5)6)36-16-8-9-21-18-48-27(37-21)20-14-12-19(13-15-20)17-24(28(42)43)38-26(41)25-22(34)10-7-11-23(25)35/h7,10-15,18,24H,8-9,16-17H2,1-6H3,(H,38,41)(H,42,43)(H2,36,39,40,44,45)/t24-/m0/s1
InChIKeyQBBQPEXZOYAMKF-DEOSSOPVSA-N
XLogP6.88
TPSA168.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazol-5-yl]propanoic acid
CID 22397911
4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-2-yl]benzoic acid
CID 83526215
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate
CID 59665288
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 122532757) is (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is CC(C)(C)OC(=O)NC(=NCCCc1csc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is QBBQPEXZOYAMKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H39Cl2N5O7S/c1-32(2,3)46-30(44)39-29(40-31(45)47-33(4,5)6)36-16-8-9-21-18-48-27(37-21)20-14-12-19(13-15-20)17-24(28(42)43)38-26(41)25-22(34)10-7-11-23(25)35/h7,10-15,18,24H,8-9,16-17H2,1-6H3,(H,38,41)(H,42,43)(H2,36,39,40,44,45)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 720.68 g/mol, XLogP of 6.88, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 122532757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).