(3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid

C34H46N4O10 — CID 170376278

About (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid

(3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 170376278) has the molecular formula C34H46N4O10 and a molecular weight of 670.76 g/mol. Its IUPAC name is (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
• PubChem CID: 170376278
• Molecular Formula: C34H46N4O10
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.32
• IUPAC Name: (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
• SMILES: CC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
• InChI: InChI=1S/C34H46N4O10/c1-2-34-9-5-10-37-11-8-24-23-6-3-4-7-26(23)38(30(24)31(34)37)27(21-34)32(43)35-22-28(40)36-25(20-29(41)42)33(44)48-19-18-47-17-16-46-15-14-45-13-12-39/h3-4,6-7,21,25,31,39H,2,5,8-20,22H2,1H3,(H,35,43)(H,36,40)(H,41,42)/t25-,31+,34-/m0/s1
• InChIKey: HOPFTYRAWVLPNF-HVAGAYKBSA-N
• XLogP: 1.25
• TPSA: 177.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid (CID 170376278) is (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid is CC[C@@]12C=C(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)OCCOCCOCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.

What is the InChIKey of (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The InChIKey is HOPFTYRAWVLPNF-HVAGAYKBSA-N. The full InChI is InChI=1S/C34H46N4O10/c1-2-34-9-5-10-37-11-8-24-23-6-3-4-7-26(23)38(30(24)31(34)37)27(21-34)32(43)35-22-28(40)36-25(20-29(41)42)33(44)48-19-18-47-17-16-46-15-14-45-13-12-39/h3-4,6-7,21,25,31,39H,2,5,8-20,22H2,1H3,(H,35,43)(H,36,40)(H,41,42)/t25-,31+,34-/m0/s1.

What are the key properties of (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

(3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 670.76 g/mol, XLogP of 1.25, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[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]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 170376278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).