(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

C23H41FN4O8 — CID 177067625

About (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

(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 (PubChem CID 177067625) has the molecular formula C23H41FN4O8 and a molecular weight of 520.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177067625
• Molecular Formula: C23H41FN4O8
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.29
• IUPAC Name: (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
• SMILES: CC(C)N[C@@H](CCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)F)C(=O)O)C(=O)C(C)C
• InChI: InChI=1S/C23H41FN4O8/c1-15(2)21(31)17(27-16(3)4)6-5-9-25-20(30)14-36-13-12-35-11-10-26-19(29)8-7-18(22(32)33)28-23(24)34/h15-18,27H,5-14H2,1-4H3,(H,25,30)(H,26,29)(H,28,34)(H,32,33)/t17-,18+/m0/s1
• InChIKey: HNBVBVVSYIJLIG-ZWKOTPCHSA-N
• XLogP: 0.54
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)N[C@@H](CCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)F)C(=O)O)C(=O)C(C)C.

What is the InChIKey of (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?

The InChIKey is HNBVBVVSYIJLIG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H41FN4O8/c1-15(2)21(31)17(27-16(3)4)6-5-9-25-20(30)14-36-13-12-35-11-10-26-19(29)8-7-18(22(32)33)28-23(24)34/h15-18,27H,5-14H2,1-4H3,(H,25,30)(H,26,29)(H,28,34)(H,32,33)/t17-,18+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 520.60 g/mol, XLogP of 0.54, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177067625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).