(2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid

C24H28N4O4 — CID 170376323

About (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 170376323) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 170376323
• Molecular Formula: C24H28N4O4
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@@]12C=C(C(=O)N[C@@H](CC(N)=O)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
• InChI: InChI=1S/C24H28N4O4/c1-2-24-9-5-10-27-11-8-15-14-6-3-4-7-17(14)28(20(15)21(24)27)18(13-24)22(30)26-16(23(31)32)12-19(25)29/h3-4,6-7,13,16,21H,2,5,8-12H2,1H3,(H2,25,29)(H,26,30)(H,31,32)/t16-,21+,24-/m0/s1
• InChIKey: LNACXBPPKZLYBA-FBOFTVOISA-N
• XLogP: 2.03
• TPSA: 117.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid (CID 170376323) is (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid is CC[C@@]12C=C(C(=O)N[C@@H](CC(N)=O)C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.

What is the InChIKey of (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is LNACXBPPKZLYBA-FBOFTVOISA-N. The full InChI is InChI=1S/C24H28N4O4/c1-2-24-9-5-10-27-11-8-15-14-6-3-4-7-17(14)28(20(15)21(24)27)18(13-24)22(30)26-16(23(31)32)12-19(25)29/h3-4,6-7,13,16,21H,2,5,8-12H2,1H3,(H2,25,29)(H,26,30)(H,31,32)/t16-,21+,24-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170376323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).