[4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate

C43H59Br2N9O10 — CID 131981590

About [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate

[4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate (PubChem CID 131981590) has the molecular formula C43H59Br2N9O10 and a molecular weight of 1021.81 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
• PubChem CID: 131981590
• Molecular Formula: C43H59Br2N9O10
• Molecular Weight: 1021.81 g/mol
• Exact Mass: 1019.28
• IUPAC Name: [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
• SMILES: CC(C)C(NC(=O)CCOCCOCCNC(=O)c1ccc2nc(CBr)c(CBr)nc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C43H59Br2N9O10/c1-26(2)37(54-36(56)14-17-62-19-20-63-18-16-47-38(57)28-10-13-30-32(21-28)52-34(23-45)33(22-44)51-30)40(59)53-31(7-6-15-48-41(46)60)39(58)50-29-11-8-27(9-12-29)25-64-42(61)49-24-35(55)43(3,4)5/h8-13,21,26,31,37H,6-7,14-20,22-25H2,1-5H3,(H,47,57)(H,49,61)(H,50,58)(H,53,59)(H,54,56)(H3,46,48,60)/t31-,37?/m0/s1
• InChIKey: PKJXINGNHGOBHV-RKBNTCOGSA-N
• XLogP: 4.13
• TPSA: 271.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.81
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate?

The IUPAC name of [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate (CID 131981590) is [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate?

The canonical SMILES for [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate is CC(C)C(NC(=O)CCOCCOCCNC(=O)c1ccc2nc(CBr)c(CBr)nc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate?

The InChIKey is PKJXINGNHGOBHV-RKBNTCOGSA-N. The full InChI is InChI=1S/C43H59Br2N9O10/c1-26(2)37(54-36(56)14-17-62-19-20-63-18-16-47-38(57)28-10-13-30-32(21-28)52-34(23-45)33(22-44)51-30)40(59)53-31(7-6-15-48-41(46)60)39(58)50-29-11-8-27(9-12-29)25-64-42(61)49-24-35(55)43(3,4)5/h8-13,21,26,31,37H,6-7,14-20,22-25H2,1-5H3,(H,47,57)(H,49,61)(H,50,58)(H,53,59)(H,54,56)(H3,46,48,60)/t31-,37?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate?

[4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate has a molecular weight of 1021.81 g/mol, XLogP of 4.13, 26 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate is sourced from PubChem (CID 131981590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).