3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide

C27H46N6O5 — CID 135259419

IUPAC3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide
SMILESC=C(CCCN1C(=O)CC(C(C)C)C1=O)NCC(=C)NCC(=O)NCC(=O)NCCC(=O)NCCC(C)C
InChIInChI=1S/C27H46N6O5/c1-18(2)9-11-28-23(34)10-12-29-24(35)17-32-25(36)16-31-21(6)15-30-20(5)8-7-13-33-26(37)14-22(19(3)4)27(33)38/h18-19,22,30-31H,5-17H2,1-4H3,(H,28,34)(H,29,35)(H,32,36)
InChIKeyLVCXYUVWSQWUMB-UHFFFAOYSA-N
MW534.70 g/mol
LogP0.79
Rot. Bonds19

About 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide

3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide (PubChem CID 135259419) has the molecular formula C27H46N6O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide
PubChem CID135259419
Molecular FormulaC27H46N6O5
Molecular Weight534.70 g/mol
Exact Mass534.35
IUPAC Name3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide
SMILESC=C(CCCN1C(=O)CC(C(C)C)C1=O)NCC(=C)NCC(=O)NCC(=O)NCCC(=O)NCCC(C)C
InChIInChI=1S/C27H46N6O5/c1-18(2)9-11-28-23(34)10-12-29-24(35)17-32-25(36)16-31-21(6)15-30-20(5)8-7-13-33-26(37)14-22(19(3)4)27(33)38/h18-19,22,30-31H,5-17H2,1-4H3,(H,28,34)(H,29,35)(H,32,36)
InChIKeyLVCXYUVWSQWUMB-UHFFFAOYSA-N
XLogP0.79
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide (CID 135259419) is 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide is C=C(CCCN1C(=O)CC(C(C)C)C1=O)NCC(=C)NCC(=O)NCC(=O)NCCC(=O)NCCC(C)C.
What is the InChIKey of 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide?
The InChIKey is LVCXYUVWSQWUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O5/c1-18(2)9-11-28-23(34)10-12-29-24(35)17-32-25(36)16-31-21(6)15-30-20(5)8-7-13-33-26(37)14-22(19(3)4)27(33)38/h18-19,22,30-31H,5-17H2,1-4H3,(H,28,34)(H,29,35)(H,32,36).
What are the key properties of 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide?
3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide has a molecular weight of 534.70 g/mol, XLogP of 0.79, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[3-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pent-1-en-2-ylamino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 135259419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).