tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate

C23H38Cl2N4O3 — CID 10972999

IUPACtert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
SMILESCN(C)CCCNC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38Cl2N4O3/c1-23(2,3)32-22(31)27-20(21(30)26-13-6-14-28(4)5)17-18-7-9-19(10-8-18)29(15-11-24)16-12-25/h7-10,20H,6,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-/m0/s1
InChIKeyZBAYXRVBUCVCAI-FQEVSTJZSA-N
MW489.49 g/mol
LogP3.47
Rot. Bonds13

About tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 10972999) has the molecular formula C23H38Cl2N4O3 and a molecular weight of 489.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID10972999
Molecular FormulaC23H38Cl2N4O3
Molecular Weight489.49 g/mol
Exact Mass488.23
IUPAC Nametert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
SMILESCN(C)CCCNC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38Cl2N4O3/c1-23(2,3)32-22(31)27-20(21(30)26-13-6-14-28(4)5)17-18-7-9-19(10-8-18)29(15-11-24)16-12-25/h7-10,20H,6,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-/m0/s1
InChIKeyZBAYXRVBUCVCAI-FQEVSTJZSA-N
XLogP3.47
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 86747734
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
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
(2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54101375
tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55543510
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129152013
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate (CID 10972999) is tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate is CN(C)CCCNC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZBAYXRVBUCVCAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H38Cl2N4O3/c1-23(2,3)32-22(31)27-20(21(30)26-13-6-14-28(4)5)17-18-7-9-19(10-8-18)29(15-11-24)16-12-25/h7-10,20H,6,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 489.49 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10972999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).