[4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

C32H56N6O6 — CID 144829350

About [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (PubChem CID 144829350) has the molecular formula C32H56N6O6 and a molecular weight of 620.84 g/mol. Its IUPAC name is [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• PubChem CID: 144829350
• Molecular Formula: C32H56N6O6
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.43
• IUPAC Name: [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• SMILES: CCC(C)(CCC(=O)N[C@H](C(=O)N[C@@H](CCCNCN)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C)OCCC(C)(C)N
• InChI: InChI=1S/C32H56N6O6/c1-8-32(7,44-19-17-31(5,6)34)16-15-27(40)38-28(22(2)3)30(42)37-26(10-9-18-35-21-33)29(41)36-25-13-11-24(12-14-25)20-43-23(4)39/h11-14,22,26,28,35H,8-10,15-21,33-34H2,1-7H3,(H,36,41)(H,37,42)(H,38,40)/t26-,28-,32?/m0/s1
• InChIKey: UCXVAWKRFVPVBS-SXNBFZGNSA-N
• XLogP: 2.69
• TPSA: 186.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (CID 144829350) is [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is CCC(C)(CCC(=O)N[C@H](C(=O)N[C@@H](CCCNCN)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C)OCCC(C)(C)N.

What is the InChIKey of [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The InChIKey is UCXVAWKRFVPVBS-SXNBFZGNSA-N. The full InChI is InChI=1S/C32H56N6O6/c1-8-32(7,44-19-17-31(5,6)34)16-15-27(40)38-28(22(2)3)30(42)37-26(10-9-18-35-21-33)29(41)36-25-13-11-24(12-14-25)20-43-23(4)39/h11-14,22,26,28,35H,8-10,15-21,33-34H2,1-7H3,(H,36,41)(H,37,42)(H,38,40)/t26-,28-,32?/m0/s1.

What are the key properties of [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

[4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 620.84 g/mol, XLogP of 2.69, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 144829350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).