chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate

C34H55ClN2O5 — CID 166876663

IUPACchloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate
SMILESCC(C)CCCC[C@H]1CCC2C3CC=C4CC(OC(=O)NCCNC(=O)CCC(=O)OCCl)CCC4(C)C3CCC21C
InChIInChI=1S/C34H55ClN2O5/c1-23(2)7-5-6-8-24-10-12-28-27-11-9-25-21-26(15-17-34(25,4)29(27)16-18-33(24,28)3)42-32(40)37-20-19-36-30(38)13-14-31(39)41-22-35/h9,23-24,26-29H,5-8,10-22H2,1-4H3,(H,36,38)(H,37,40)/t24-,26?,27?,28?,29?,33?,34?/m0/s1
InChIKeyBWZXUSWKXADHAD-MHPYMYFNSA-N
MW607.28 g/mol
LogP7.51
Rot. Bonds13

About chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate

chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate (PubChem CID 166876663) has the molecular formula C34H55ClN2O5 and a molecular weight of 607.28 g/mol. Its IUPAC name is chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namechloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate
PubChem CID166876663
Molecular FormulaC34H55ClN2O5
Molecular Weight607.28 g/mol
Exact Mass606.38
IUPAC Namechloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate
SMILESCC(C)CCCC[C@H]1CCC2C3CC=C4CC(OC(=O)NCCNC(=O)CCC(=O)OCCl)CCC4(C)C3CCC21C
InChIInChI=1S/C34H55ClN2O5/c1-23(2)7-5-6-8-24-10-12-28-27-11-9-25-21-26(15-17-34(25,4)29(27)16-18-33(24,28)3)42-32(40)37-20-19-36-30(38)13-14-31(39)41-22-35/h9,23-24,26-29H,5-8,10-22H2,1-4H3,(H,36,38)(H,37,40)/t24-,26?,27?,28?,29?,33?,34?/m0/s1
InChIKeyBWZXUSWKXADHAD-MHPYMYFNSA-N
XLogP7.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.28
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

[[[(2S)-2-aminocyclohexyl]amino]-chlorophosphanyl] 4-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate;chloromethanol
CID 153393551
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 2,3,4,4-tetrahydroxybutanoate
CID 77434121
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]carbamate
CID 167446600
2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 144731642
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
[(3S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-(3-hydroxy-2-methylpropoxy)ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 163438552
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 138552038
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(4-oxobutanoylamino)ethyl]carbamate
CID 121356938
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium
CID 170974254
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-oxoethyldisulfanyl)acetate
CID 170107177

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate?
The IUPAC name of chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate (CID 166876663) is chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate.
What is the SMILES notation for chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate?
The canonical SMILES for chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate is CC(C)CCCC[C@H]1CCC2C3CC=C4CC(OC(=O)NCCNC(=O)CCC(=O)OCCl)CCC4(C)C3CCC21C.
What is the InChIKey of chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate?
The InChIKey is BWZXUSWKXADHAD-MHPYMYFNSA-N. The full InChI is InChI=1S/C34H55ClN2O5/c1-23(2)7-5-6-8-24-10-12-28-27-11-9-25-21-26(15-17-34(25,4)29(27)16-18-33(24,28)3)42-32(40)37-20-19-36-30(38)13-14-31(39)41-22-35/h9,23-24,26-29H,5-8,10-22H2,1-4H3,(H,36,38)(H,37,40)/t24-,26?,27?,28?,29?,33?,34?/m0/s1.
What are the key properties of chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate?
chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate has a molecular weight of 607.28 g/mol, XLogP of 7.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 166876663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).