4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide

C23H34Cl2FN3O6 — CID 69115990

IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F
InChIInChI=1S/C23H34Cl2FN3O6/c24-9-12-29(13-10-25)16-6-4-15(5-7-16)2-1-3-18(31)27-11-8-19(32)28-23-20(26)22(34)21(33)17(14-30)35-23/h4-7,17,20-23,30,33-34H,1-3,8-14H2,(H,27,31)(H,28,32)/t17-,20+,21-,22-,23-/m1/s1
InChIKeyAKJBOAJFRLIAGV-UYOMMXDPSA-N
MW538.44 g/mol
LogP0.69
Rot. Bonds14

About 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide

4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide (PubChem CID 69115990) has the molecular formula C23H34Cl2FN3O6 and a molecular weight of 538.44 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide
PubChem CID69115990
Molecular FormulaC23H34Cl2FN3O6
Molecular Weight538.44 g/mol
Exact Mass537.18
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F
InChIInChI=1S/C23H34Cl2FN3O6/c24-9-12-29(13-10-25)16-6-4-15(5-7-16)2-1-3-18(31)27-11-8-19(32)28-23-20(26)22(34)21(33)17(14-30)35-23/h4-7,17,20-23,30,33-34H,1-3,8-14H2,(H,27,31)(H,28,32)/t17-,20+,21-,22-,23-/m1/s1
InChIKeyAKJBOAJFRLIAGV-UYOMMXDPSA-N
XLogP0.69
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide (CID 69115990) is 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide is O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide?
The InChIKey is AKJBOAJFRLIAGV-UYOMMXDPSA-N. The full InChI is InChI=1S/C23H34Cl2FN3O6/c24-9-12-29(13-10-25)16-6-4-15(5-7-16)2-1-3-18(31)27-11-8-19(32)28-23-20(26)22(34)21(33)17(14-30)35-23/h4-7,17,20-23,30,33-34H,1-3,8-14H2,(H,27,31)(H,28,32)/t17-,20+,21-,22-,23-/m1/s1.
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide?
4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide has a molecular weight of 538.44 g/mol, XLogP of 0.69, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide is sourced from PubChem (CID 69115990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).