ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate

C33H45I2N3O6 — CID 67676261

IUPACditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(N(CCI)CCI)cc2)cc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45I2N3O6/c1-22(29(40)37-27(31(42)44-33(5,6)7)16-17-28(39)43-32(2,3)4)36-30(41)25-10-8-23(9-11-25)24-12-14-26(15-13-24)38(20-18-34)21-19-35/h8-15,22,27H,16-21H2,1-7H3,(H,36,41)(H,37,40)/t22-,27-/m0/s1
InChIKeyNSBYYZSQKPHELT-CUNXSJBXSA-N
MW833.55 g/mol
LogP6.10
Rot. Bonds14

About ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate (PubChem CID 67676261) has the molecular formula C33H45I2N3O6 and a molecular weight of 833.55 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
PubChem CID67676261
Molecular FormulaC33H45I2N3O6
Molecular Weight833.55 g/mol
Exact Mass833.14
IUPAC Nameditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(N(CCI)CCI)cc2)cc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45I2N3O6/c1-22(29(40)37-27(31(42)44-33(5,6)7)16-17-28(39)43-32(2,3)4)36-30(41)25-10-8-23(9-11-25)24-12-14-26(15-13-24)38(20-18-34)21-19-35/h8-15,22,27H,16-21H2,1-7H3,(H,36,41)(H,37,40)/t22-,27-/m0/s1
InChIKeyNSBYYZSQKPHELT-CUNXSJBXSA-N
XLogP6.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.55
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-2-[[4-[(4-aminophenyl)methyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676269
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate
CID 54342071
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
CID 54257543
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate
CID 57132770
ditert-butyl (2R)-2-[[(4S)-4-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 135485888
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate (CID 67676261) is ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate is C[C@H](NC(=O)c1ccc(-c2ccc(N(CCI)CCI)cc2)cc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate?
The InChIKey is NSBYYZSQKPHELT-CUNXSJBXSA-N. The full InChI is InChI=1S/C33H45I2N3O6/c1-22(29(40)37-27(31(42)44-33(5,6)7)16-17-28(39)43-32(2,3)4)36-30(41)25-10-8-23(9-11-25)24-12-14-26(15-13-24)38(20-18-34)21-19-35/h8-15,22,27H,16-21H2,1-7H3,(H,36,41)(H,37,40)/t22-,27-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate has a molecular weight of 833.55 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 67676261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).