benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C27H43N5O5 — CID 52940769

IUPACbenzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1
InChIKeyDPDSXVZBABJLPY-WCSIJFPASA-N
MW517.67 g/mol
LogP1.55
Rot. Bonds14

About benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 52940769) has the molecular formula C27H43N5O5 and a molecular weight of 517.67 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID52940769
Molecular FormulaC27H43N5O5
Molecular Weight517.67 g/mol
Exact Mass517.33
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1
InChIKeyDPDSXVZBABJLPY-WCSIJFPASA-N
XLogP1.55
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 52940769) is benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate is CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is DPDSXVZBABJLPY-WCSIJFPASA-N. The full InChI is InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 1.55, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[1-[3-(4-methylpiperazin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 52940769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).