ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate

C40H53ClN4O9S — CID 129242085

IUPACethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
SMILESCCOC(=O)NCCCN(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C40H53ClN4O9S/c1-2-53-39(52)43-17-7-20-45(38(51)37(50)36(49)35(48)33(47)25-46)19-5-6-21-55-28-12-13-32(41)26(22-28)23-44-40(15-16-40)31-24-42-18-14-29(31)30-8-3-4-9-34(30)54-27-10-11-27/h3-4,8-9,12-14,18,22,24,27,33,35-37,44,46-50H,2,5-7,10-11,15-17,19-21,23,25H2,1H3,(H,43,52)/t33-,35+,36-,37-/m0/s1
InChIKeyOTTUBYNEJHNZMQ-HDYSBCTCSA-N
MW801.40 g/mol
LogP4.00
Rot. Bonds23

About ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate

ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate (PubChem CID 129242085) has the molecular formula C40H53ClN4O9S and a molecular weight of 801.40 g/mol. Its IUPAC name is ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
PubChem CID129242085
Molecular FormulaC40H53ClN4O9S
Molecular Weight801.40 g/mol
Exact Mass800.32
IUPAC Nameethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
SMILESCCOC(=O)NCCCN(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C40H53ClN4O9S/c1-2-53-39(52)43-17-7-20-45(38(51)37(50)36(49)35(48)33(47)25-46)19-5-6-21-55-28-12-13-32(41)26(22-28)23-44-40(15-16-40)31-24-42-18-14-29(31)30-8-3-4-9-34(30)54-27-10-11-27/h3-4,8-9,12-14,18,22,24,27,33,35-37,44,46-50H,2,5-7,10-11,15-17,19-21,23,25H2,1H3,(H,43,52)/t33-,35+,36-,37-/m0/s1
InChIKeyOTTUBYNEJHNZMQ-HDYSBCTCSA-N
XLogP4.00
TPSA193.94 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.40
LogP ≤ 54.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
The IUPAC name of ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate (CID 129242085) is ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
The canonical SMILES for ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate is CCOC(=O)NCCCN(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
The InChIKey is OTTUBYNEJHNZMQ-HDYSBCTCSA-N. The full InChI is InChI=1S/C40H53ClN4O9S/c1-2-53-39(52)43-17-7-20-45(38(51)37(50)36(49)35(48)33(47)25-46)19-5-6-21-55-28-12-13-32(41)26(22-28)23-44-40(15-16-40)31-24-42-18-14-29(31)30-8-3-4-9-34(30)54-27-10-11-27/h3-4,8-9,12-14,18,22,24,27,33,35-37,44,46-50H,2,5-7,10-11,15-17,19-21,23,25H2,1H3,(H,43,52)/t33-,35+,36-,37-/m0/s1.
What are the key properties of ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate has a molecular weight of 801.40 g/mol, XLogP of 4.00, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate is sourced from PubChem (CID 129242085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).