1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea

C38H52ClN5O9S — CID 129241970

IUPAC1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCC(C)N(CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H52ClN5O9S/c1-24(2)44(18-6-5-16-41-37(50)43-32(22-45)35(48)36(49)33(47)23-46)54(51,52)27-11-12-31(39)25(19-27)20-42-38(14-15-38)30-21-40-17-13-28(30)29-7-3-4-8-34(29)53-26-9-10-26/h3-4,7-8,11-13,17,19,21,24,26,32-33,35-36,42,45-49H,5-6,9-10,14-16,18,20,22-23H2,1-2H3,(H2,41,43,50)/t32-,33+,35+,36+/m0/s1
InChIKeyQTHMDFOZPRAHKY-BTHRSQNSSA-N
MW790.38 g/mol
LogP2.64
Rot. Bonds21

About 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea

1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (PubChem CID 129241970) has the molecular formula C38H52ClN5O9S and a molecular weight of 790.38 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
PubChem CID129241970
Molecular FormulaC38H52ClN5O9S
Molecular Weight790.38 g/mol
Exact Mass789.32
IUPAC Name1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCC(C)N(CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H52ClN5O9S/c1-24(2)44(18-6-5-16-41-37(50)43-32(22-45)35(48)36(49)33(47)23-46)54(51,52)27-11-12-31(39)25(19-27)20-42-38(14-15-38)30-21-40-17-13-28(30)29-7-3-4-8-34(29)53-26-9-10-26/h3-4,7-8,11-13,17,19,21,24,26,32-33,35-36,42,45-49H,5-6,9-10,14-16,18,20,22-23H2,1-2H3,(H2,41,43,50)/t32-,33+,35+,36+/m0/s1
InChIKeyQTHMDFOZPRAHKY-BTHRSQNSSA-N
XLogP2.64
TPSA213.81 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.38
LogP ≤ 52.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The IUPAC name of 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (CID 129241970) is 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.
What is the SMILES notation for 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The canonical SMILES for 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is CC(C)N(CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The InChIKey is QTHMDFOZPRAHKY-BTHRSQNSSA-N. The full InChI is InChI=1S/C38H52ClN5O9S/c1-24(2)44(18-6-5-16-41-37(50)43-32(22-45)35(48)36(49)33(47)23-46)54(51,52)27-11-12-31(39)25(19-27)20-42-38(14-15-38)30-21-40-17-13-28(30)29-7-3-4-8-34(29)53-26-9-10-26/h3-4,7-8,11-13,17,19,21,24,26,32-33,35-36,42,45-49H,5-6,9-10,14-16,18,20,22-23H2,1-2H3,(H2,41,43,50)/t32-,33+,35+,36+/m0/s1.
What are the key properties of 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea has a molecular weight of 790.38 g/mol, XLogP of 2.64, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is sourced from PubChem (CID 129241970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).