(2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

C28H46N4O10S — CID 123302610

About (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

(2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 123302610) has the molecular formula C28H46N4O10S and a molecular weight of 630.76 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 123302610
• Molecular Formula: C28H46N4O10S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.29
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CCN(CCNC(=O)[C@H](CS)NC(=O)CCCC(=O)On1c(O)ccc1O)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H46N4O10S/c1-27(2,3)40-23(36)12-15-31(16-13-24(37)41-28(4,5)6)17-14-29-26(39)19(18-43)30-20(33)8-7-9-25(38)42-32-21(34)10-11-22(32)35/h10-11,19,34-35,43H,7-9,12-18H2,1-6H3,(H,29,39)(H,30,33)/t19-/m0/s1
• InChIKey: ORMJVVTWEMRCSE-IBGZPJMESA-N
• XLogP: 1.32
• TPSA: 185.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 123302610) is (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)CCN(CCNC(=O)[C@H](CS)NC(=O)CCCC(=O)On1c(O)ccc1O)CCC(=O)OC(C)(C)C.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is ORMJVVTWEMRCSE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H46N4O10S/c1-27(2,3)40-23(36)12-15-31(16-13-24(37)41-28(4,5)6)17-14-29-26(39)19(18-43)30-20(33)8-7-9-25(38)42-32-21(34)10-11-22(32)35/h10-11,19,34-35,43H,7-9,12-18H2,1-6H3,(H,29,39)(H,30,33)/t19-/m0/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

(2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 630.76 g/mol, XLogP of 1.32, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 123302610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).