[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate

C33H58N8O7 — CID 130456380

About [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate (PubChem CID 130456380) has the molecular formula C33H58N8O7 and a molecular weight of 678.88 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
• PubChem CID: 130456380
• Molecular Formula: C33H58N8O7
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.44
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CCCOCCN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1
• InChI: InChI=1S/C33H58N8O7/c1-23(2)28(39-27(42)11-9-20-47-21-16-34)30(44)38-26(10-8-17-36-31(35)45)29(43)37-25-14-12-24(13-15-25)22-48-32(46)40(6)18-19-41(7)33(3,4)5/h12-15,23,26,28H,8-11,16-22,34H2,1-7H3,(H,37,43)(H,38,44)(H,39,42)(H3,35,36,45)/t26-,28-/m0/s1
• InChIKey: INQNQMUWVOVXFI-XCZPVHLTSA-N
• XLogP: 1.75
• TPSA: 210.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate (CID 130456380) is [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCCOCCN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

The InChIKey is INQNQMUWVOVXFI-XCZPVHLTSA-N. The full InChI is InChI=1S/C33H58N8O7/c1-23(2)28(39-27(42)11-9-20-47-21-16-34)30(44)38-26(10-8-17-36-31(35)45)29(43)37-25-14-12-24(13-15-25)22-48-32(46)40(6)18-19-41(7)33(3,4)5/h12-15,23,26,28H,8-11,16-22,34H2,1-7H3,(H,37,43)(H,38,44)(H,39,42)(H3,35,36,45)/t26-,28-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 678.88 g/mol, XLogP of 1.75, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 130456380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).