3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide

C32H48N6O15 — CID 130246355

IUPAC3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)N(CCC(O)O)CCC(O)O)C(=O)CCN1C(=O)C=CC1=O)N(CCCO)CCC(O)O
InChIInChI=1S/C32H48N6O15/c39-21-1-13-33(14-10-30(48)49)22(40)8-19-37(28(46)6-17-35-24(42)2-3-25(35)43)38(29(47)7-18-36-26(44)4-5-27(36)45)20-9-23(41)34(15-11-31(50)51)16-12-32(52)53/h2-5,30-32,39,48-53H,1,6-21H2
InChIKeyXBWUOYHBAPEVQD-UHFFFAOYSA-N
MW756.76 g/mol
LogP-4.89
Rot. Bonds24

About 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide

3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide (PubChem CID 130246355) has the molecular formula C32H48N6O15 and a molecular weight of 756.76 g/mol. Its IUPAC name is 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide
PubChem CID130246355
Molecular FormulaC32H48N6O15
Molecular Weight756.76 g/mol
Exact Mass756.32
IUPAC Name3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide
SMILESO=C(CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)N(CCC(O)O)CCC(O)O)C(=O)CCN1C(=O)C=CC1=O)N(CCCO)CCC(O)O
InChIInChI=1S/C32H48N6O15/c39-21-1-13-33(14-10-30(48)49)22(40)8-19-37(28(46)6-17-35-24(42)2-3-25(35)43)38(29(47)7-18-36-26(44)4-5-27(36)45)20-9-23(41)34(15-11-31(50)51)16-12-32(52)53/h2-5,30-32,39,48-53H,1,6-21H2
InChIKeyXBWUOYHBAPEVQD-UHFFFAOYSA-N
XLogP-4.89
TPSA297.61 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 5-4.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[[2-Carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 118483293
3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 138644613
Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;1-(3-hydroxypropyl)pyrrole-2,5-dione
CID 163576664

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide (CID 130246355) is 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide is O=C(CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)N(CCC(O)O)CCC(O)O)C(=O)CCN1C(=O)C=CC1=O)N(CCCO)CCC(O)O.
What is the InChIKey of 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide?
The InChIKey is XBWUOYHBAPEVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O15/c39-21-1-13-33(14-10-30(48)49)22(40)8-19-37(28(46)6-17-35-24(42)2-3-25(35)43)38(29(47)7-18-36-26(44)4-5-27(36)45)20-9-23(41)34(15-11-31(50)51)16-12-32(52)53/h2-5,30-32,39,48-53H,1,6-21H2.
What are the key properties of 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide?
3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide has a molecular weight of 756.76 g/mol, XLogP of -4.89, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 130246355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).