[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate

C29H45F2N3O7S — CID 69319210

IUPAC[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)OC1CCOCC1)C(=O)O[C@H](CNC1CC1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H45F2N3O7S/c1-3-5-24(6-4-2)42(37,38)18-26(34-29(36)40-23-9-11-39-12-10-23)28(35)41-27(17-33-22-7-8-22)25(32)15-19-13-20(30)16-21(31)14-19/h13-14,16,22-27,33H,3-12,15,17-18,32H2,1-2H3,(H,34,36)/t25-,26-,27+/m0/s1
InChIKeyXZLKIEIXNRGFQW-GMQQYTKMSA-N
MW617.76 g/mol
LogP3.16
Rot. Bonds17

About [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate

[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate (PubChem CID 69319210) has the molecular formula C29H45F2N3O7S and a molecular weight of 617.76 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate
PubChem CID69319210
Molecular FormulaC29H45F2N3O7S
Molecular Weight617.76 g/mol
Exact Mass617.29
IUPAC Name[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)OC1CCOCC1)C(=O)O[C@H](CNC1CC1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H45F2N3O7S/c1-3-5-24(6-4-2)42(37,38)18-26(34-29(36)40-23-9-11-39-12-10-23)28(35)41-27(17-33-22-7-8-22)25(32)15-19-13-20(30)16-21(31)14-19/h13-14,16,22-27,33H,3-12,15,17-18,32H2,1-2H3,(H,34,36)/t25-,26-,27+/m0/s1
InChIKeyXZLKIEIXNRGFQW-GMQQYTKMSA-N
XLogP3.16
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.76
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate?
The IUPAC name of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate (CID 69319210) is [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate.
What is the SMILES notation for [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate?
The canonical SMILES for [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)OC1CCOCC1)C(=O)O[C@H](CNC1CC1)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate?
The InChIKey is XZLKIEIXNRGFQW-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H45F2N3O7S/c1-3-5-24(6-4-2)42(37,38)18-26(34-29(36)40-23-9-11-39-12-10-23)28(35)41-27(17-33-22-7-8-22)25(32)15-19-13-20(30)16-21(31)14-19/h13-14,16,22-27,33H,3-12,15,17-18,32H2,1-2H3,(H,34,36)/t25-,26-,27+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate?
[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate has a molecular weight of 617.76 g/mol, XLogP of 3.16, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate is sourced from PubChem (CID 69319210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).