(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid

C18H32FN3O5 — CID 177067624

IUPAC(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid
SMILESCC(C)N[C@@H](CCCCNC(=O)CC[C@@H](NC(=O)F)C(=O)O)C(=O)C(C)C
InChIInChI=1S/C18H32FN3O5/c1-11(2)16(24)13(21-12(3)4)7-5-6-10-20-15(23)9-8-14(17(25)26)22-18(19)27/h11-14,21H,5-10H2,1-4H3,(H,20,23)(H,22,27)(H,25,26)/t13-,14+/m0/s1
InChIKeyLAEQYWLOAUTTSG-UONOGXRCSA-N
MW389.47 g/mol
LogP1.78
Rot. Bonds14

About (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid

(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid (PubChem CID 177067624) has the molecular formula C18H32FN3O5 and a molecular weight of 389.47 g/mol. Its IUPAC name is (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid
PubChem CID177067624
Molecular FormulaC18H32FN3O5
Molecular Weight389.47 g/mol
Exact Mass389.23
IUPAC Name(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid
SMILESCC(C)N[C@@H](CCCCNC(=O)CC[C@@H](NC(=O)F)C(=O)O)C(=O)C(C)C
InChIInChI=1S/C18H32FN3O5/c1-11(2)16(24)13(21-12(3)4)7-5-6-10-20-15(23)9-8-14(17(25)26)22-18(19)27/h11-14,21H,5-10H2,1-4H3,(H,20,23)(H,22,27)(H,25,26)/t13-,14+/m0/s1
InChIKeyLAEQYWLOAUTTSG-UONOGXRCSA-N
XLogP1.78
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(carbonofluoridoylamino)-5-[2-[2-[2-[[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 177067625
N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]butanamide
CID 59260631
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 176584355
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
4-methyl-N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]pentanamide
CID 146520641
5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid
CID 163494649
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123451623
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid (CID 177067624) is (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid is CC(C)N[C@@H](CCCCNC(=O)CC[C@@H](NC(=O)F)C(=O)O)C(=O)C(C)C.
What is the InChIKey of (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid?
The InChIKey is LAEQYWLOAUTTSG-UONOGXRCSA-N. The full InChI is InChI=1S/C18H32FN3O5/c1-11(2)16(24)13(21-12(3)4)7-5-6-10-20-15(23)9-8-14(17(25)26)22-18(19)27/h11-14,21H,5-10H2,1-4H3,(H,20,23)(H,22,27)(H,25,26)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid?
(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid has a molecular weight of 389.47 g/mol, XLogP of 1.78, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177067624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).