(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid

C44H84N10O12 — CID 127026180

About (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid (PubChem CID 127026180) has the molecular formula C44H84N10O12 and a molecular weight of 945.21 g/mol. Its IUPAC name is (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
• PubChem CID: 127026180
• Molecular Formula: C44H84N10O12
• Molecular Weight: 945.21 g/mol
• Exact Mass: 944.63
• IUPAC Name: (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](NC(=O)CCCCCNC(=O)[C@@H](N)CCC(=O)O)C(=O)NCCCOCCCCOCCCNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](N)CCC(=O)O
• InChI: InChI=1S/C44H84N10O12/c45-23-7-5-15-35(53-37(55)17-3-1-9-25-49-41(61)33(47)19-21-39(57)58)43(63)51-27-13-31-65-29-11-12-30-66-32-14-28-52-44(64)36(16-6-8-24-46)54-38(56)18-4-2-10-26-50-42(62)34(48)20-22-40(59)60/h33-36H,1-32,45-48H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,55)(H,54,56)(H,57,58)(H,59,60)/t33-,34-,35-,36-/m0/s1
• InChIKey: YEPKDULHBIBZKA-ZYADHFCISA-N
• XLogP: -0.22
• TPSA: 371.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.21
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid (CID 127026180) is (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid is NCCCC[C@H](NC(=O)CCCCCNC(=O)[C@@H](N)CCC(=O)O)C(=O)NCCCOCCCCOCCCNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](N)CCC(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?

The InChIKey is YEPKDULHBIBZKA-ZYADHFCISA-N. The full InChI is InChI=1S/C44H84N10O12/c45-23-7-5-15-35(53-37(55)17-3-1-9-25-49-41(61)33(47)19-21-39(57)58)43(63)51-27-13-31-65-29-11-12-30-66-32-14-28-52-44(64)36(16-6-8-24-46)54-38(56)18-4-2-10-26-50-42(62)34(48)20-22-40(59)60/h33-36H,1-32,45-48H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,55)(H,54,56)(H,57,58)(H,59,60)/t33-,34-,35-,36-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid has a molecular weight of 945.21 g/mol, XLogP of -0.22, 45 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 127026180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).