(2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane

C46H95N9O11 — CID 177058105

About (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane

(2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane (PubChem CID 177058105) has the molecular formula C46H95N9O11 and a molecular weight of 950.32 g/mol. Its IUPAC name is (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane.

Molecular Properties

• Compound Name: (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane
• PubChem CID: 177058105
• Molecular Formula: C46H95N9O11
• Molecular Weight: 950.32 g/mol
• Exact Mass: 949.72
• IUPAC Name: (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane
• SMILES: CC.CCCC(C)N[C@@H](CCCCN(N)/C=C(\N)COCCOCCN(CCOCCOCCC(C)=O)CCOCCOC/C(N)=C/N(N)CCCC[C@H](NC(C)CCC)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H89N9O11.C2H6/c1-6-12-36(3)49-41(43(55)56)14-8-10-17-52(47)32-39(45)34-63-30-28-61-24-20-51(19-23-60-27-26-59-22-16-38(5)54)21-25-62-29-31-64-35-40(46)33-53(48)18-11-9-15-42(44(57)58)50-37(4)13-7-2;1-2/h32-33,36-37,41-42,49-50H,6-31,34-35,45-48H2,1-5H3,(H,55,56)(H,57,58);1-2H3/b39-32-,40-33-;/t36?,37?,41-,42-;/m0./s1
• InChIKey: LTPFZXANKZROTL-BGHSWILWSA-N
• XLogP: 3.15
• TPSA: 284.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.32
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane?

The IUPAC name of (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane (CID 177058105) is (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane.

What is the SMILES notation for (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane?

The canonical SMILES for (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane is CC.CCCC(C)N[C@@H](CCCCN(N)/C=C(\N)COCCOCCN(CCOCCOCCC(C)=O)CCOCCOC/C(N)=C/N(N)CCCC[C@H](NC(C)CCC)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane?

The InChIKey is LTPFZXANKZROTL-BGHSWILWSA-N. The full InChI is InChI=1S/C44H89N9O11.C2H6/c1-6-12-36(3)49-41(43(55)56)14-8-10-17-52(47)32-39(45)34-63-30-28-61-24-20-51(19-23-60-27-26-59-22-16-38(5)54)21-25-62-29-31-64-35-40(46)33-53(48)18-11-9-15-42(44(57)58)50-37(4)13-7-2;1-2/h32-33,36-37,41-42,49-50H,6-31,34-35,45-48H2,1-5H3,(H,55,56)(H,57,58);1-2H3/b39-32-,40-33-;/t36?,37?,41-,42-;/m0./s1.

What are the key properties of (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane?

(2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane has a molecular weight of 950.32 g/mol, XLogP of 3.15, 47 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[(5S)-5-carboxy-5-(pentan-2-ylamino)pentyl]amino]prop-2-enoxy]ethoxy]ethyl-[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]prop-1-enyl]amino]-2-(pentan-2-ylamino)hexanoic acid;ethane is sourced from PubChem (CID 177058105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).