[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate

C42H67BrN8O10 — CID 144618228

About [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate (PubChem CID 144618228) has the molecular formula C42H67BrN8O10 and a molecular weight of 923.95 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate
• PubChem CID: 144618228
• Molecular Formula: C42H67BrN8O10
• Molecular Weight: 923.95 g/mol
• Exact Mass: 922.42
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate
• SMILES: CCC(C)[C@@H](C)[C@@H]1C[C@]2(CO2)C[C@@H](CC(=O)NCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)cc2)O1
• InChI: InChI=1S/C42H67BrN8O10/c1-6-27(4)28(5)33-21-42(24-60-42)20-31(61-33)19-35(53)47-25-48-41(58)59-23-29-13-15-30(16-14-29)49-38(55)32(11-10-18-46-40(44)57)50-39(56)37(26(2)3)51-34(52)12-8-7-9-17-45-36(54)22-43/h13-16,26-28,31-33,37H,6-12,17-25H2,1-5H3,(H,45,54)(H,47,53)(H,48,58)(H,49,55)(H,50,56)(H,51,52)(H3,44,46,57)/t27?,28-,31-,32+,33+,37+,42+/m1/s1
• InChIKey: UTZOOZYWMRGADE-WEOUABOLSA-N
• XLogP: 3.46
• TPSA: 260.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.95
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate (CID 144618228) is [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate is CCC(C)[C@@H](C)[C@@H]1C[C@]2(CO2)C[C@@H](CC(=O)NCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)cc2)O1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate?

The InChIKey is UTZOOZYWMRGADE-WEOUABOLSA-N. The full InChI is InChI=1S/C42H67BrN8O10/c1-6-27(4)28(5)33-21-42(24-60-42)20-31(61-33)19-35(53)47-25-48-41(58)59-23-29-13-15-30(16-14-29)49-38(55)32(11-10-18-46-40(44)57)50-39(56)37(26(2)3)51-34(52)12-8-7-9-17-45-36(54)22-43/h13-16,26-28,31-33,37H,6-12,17-25H2,1-5H3,(H,45,54)(H,47,53)(H,48,58)(H,49,55)(H,50,56)(H,51,52)(H3,44,46,57)/t27?,28-,31-,32+,33+,37+,42+/m1/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate has a molecular weight of 923.95 g/mol, XLogP of 3.46, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[[2-[(3S,5S,7S)-5-[(2R)-3-methylpentan-2-yl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]carbamate is sourced from PubChem (CID 144618228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).