(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid

C30H46N8O17 — CID 177094590

About (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid

(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid (PubChem CID 177094590) has the molecular formula C30H46N8O17 and a molecular weight of 790.74 g/mol. Its IUPAC name is (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid
• PubChem CID: 177094590
• Molecular Formula: C30H46N8O17
• Molecular Weight: 790.74 g/mol
• Exact Mass: 790.30
• IUPAC Name: (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid
• SMILES: O=C(O)CC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C30H46N8O17/c39-15-18(41)29(53)28(52)17(40)9-32-19(42)5-7-55-8-6-31-20(43)10-33-21(44)11-34-22(45)12-35-23(46)13-36-30(54)16(1-4-27(50)51)37-24(47)14-38-25(48)2-3-26(38)49/h2-3,16-18,28-29,39-41,52-53H,1,4-15H2,(H,31,43)(H,32,42)(H,33,44)(H,34,45)(H,35,46)(H,36,54)(H,37,47)(H,50,51)/t16-,17-,18+,28+,29+/m0/s1
• InChIKey: YIYBBJRLVQUMBZ-RLYRJPKCSA-N
• XLogP: -9.20
• TPSA: 388.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.74
LogP ≤ 5	-9.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid?

The IUPAC name of (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid (CID 177094590) is (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid?

The canonical SMILES for (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid is O=C(O)CC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid?

The InChIKey is YIYBBJRLVQUMBZ-RLYRJPKCSA-N. The full InChI is InChI=1S/C30H46N8O17/c39-15-18(41)29(53)28(52)17(40)9-32-19(42)5-7-55-8-6-31-20(43)10-33-21(44)11-34-22(45)12-35-23(46)13-36-30(54)16(1-4-27(50)51)37-24(47)14-38-25(48)2-3-26(38)49/h2-3,16-18,28-29,39-41,52-53H,1,4-15H2,(H,31,43)(H,32,42)(H,33,44)(H,34,45)(H,35,46)(H,36,54)(H,37,47)(H,50,51)/t16-,17-,18+,28+,29+/m0/s1.

What are the key properties of (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid?

(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid has a molecular weight of 790.74 g/mol, XLogP of -9.20, 27 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoic acid is sourced from PubChem (CID 177094590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).