1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide

C27H35N5O6 — CID 134823859

IUPAC1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
InChIKeyCMINWSPSBRREEO-UWJYYQICSA-N
MW525.61 g/mol
LogP1.28
Rot. Bonds11

About 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide

1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide (PubChem CID 134823859) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
PubChem CID134823859
Molecular FormulaC27H35N5O6
Molecular Weight525.61 g/mol
Exact Mass525.26
IUPAC Name1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1
InChIKeyCMINWSPSBRREEO-UWJYYQICSA-N
XLogP1.28
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide (CID 134823859) is 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide is C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide?
The InChIKey is CMINWSPSBRREEO-UWJYYQICSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1.
What are the key properties of 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide?
1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide has a molecular weight of 525.61 g/mol, XLogP of 1.28, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-hydroxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 134823859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).