4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid

C32H41F4N5O13P2S — CID 155075184

IUPAC4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@@H](S)CNC(=O)CCCCCNC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(CP(=O)(OF)OF)cc1
InChIInChI=1S/C32H41F4N5O13P2S/c33-32(34,56(50,51)52)22-11-9-19(10-12-22)14-23(30(47)38-13-3-1-2-4-26(42)39-17-25(57)29(37)46)41-31(48)24(16-28(44)45)40-27(43)15-20-5-7-21(8-6-20)18-55(49,53-35)54-36/h5-12,23-25,57H,1-4,13-18H2,(H2,37,46)(H,38,47)(H,39,42)(H,40,43)(H,41,48)(H,44,45)(H2,50,51,52)/t23?,24?,25-/m0/s1
InChIKeyCAMPEWGVXAXMQV-STEQJIOHSA-N
MW873.71 g/mol
LogP2.21
Rot. Bonds25

About 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid

4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 155075184) has the molecular formula C32H41F4N5O13P2S and a molecular weight of 873.71 g/mol. Its IUPAC name is 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID155075184
Molecular FormulaC32H41F4N5O13P2S
Molecular Weight873.71 g/mol
Exact Mass873.18
IUPAC Name4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@@H](S)CNC(=O)CCCCCNC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(CP(=O)(OF)OF)cc1
InChIInChI=1S/C32H41F4N5O13P2S/c33-32(34,56(50,51)52)22-11-9-19(10-12-22)14-23(30(47)38-13-3-1-2-4-26(42)39-17-25(57)29(37)46)41-31(48)24(16-28(44)45)40-27(43)15-20-5-7-21(8-6-20)18-55(49,53-35)54-36/h5-12,23-25,57H,1-4,13-18H2,(H2,37,46)(H,38,47)(H,39,42)(H,40,43)(H,41,48)(H,44,45)(H2,50,51,52)/t23?,24?,25-/m0/s1
InChIKeyCAMPEWGVXAXMQV-STEQJIOHSA-N
XLogP2.21
TPSA289.85 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.71
LogP ≤ 52.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 59875004
5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 18715491
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
[[4-[3-amino-2-[[2-[[2-(benzenesulfonyl)acetyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875046
[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 149354226
4-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10096061
[[4-[2-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]carbamoyl]-5-[[2-(3,4-dihydroxyphenyl)acetyl]amino]-4-oxo-6-phenylhexyl]phenyl]-difluoromethyl]phosphonic acid
CID 159394462
8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid
CID 163684987
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 59065064
[[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 59875014
[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 87789585

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid (CID 155075184) is 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid is NC(=O)[C@@H](S)CNC(=O)CCCCCNC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(CP(=O)(OF)OF)cc1.
What is the InChIKey of 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is CAMPEWGVXAXMQV-STEQJIOHSA-N. The full InChI is InChI=1S/C32H41F4N5O13P2S/c33-32(34,56(50,51)52)22-11-9-19(10-12-22)14-23(30(47)38-13-3-1-2-4-26(42)39-17-25(57)29(37)46)41-31(48)24(16-28(44)45)40-27(43)15-20-5-7-21(8-6-20)18-55(49,53-35)54-36/h5-12,23-25,57H,1-4,13-18H2,(H2,37,46)(H,38,47)(H,39,42)(H,40,43)(H,41,48)(H,44,45)(H2,50,51,52)/t23?,24?,25-/m0/s1.
What are the key properties of 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 873.71 g/mol, XLogP of 2.21, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[6-[[(2S)-3-amino-3-oxo-2-sulfanylpropyl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-(difluorooxyphosphorylmethyl)phenyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155075184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).