(2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen

C40H70N6O3 — CID 178037206

About (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen

(2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen (PubChem CID 178037206) has the molecular formula C40H70N6O3 and a molecular weight of 683.04 g/mol. Its IUPAC name is (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen
• PubChem CID: 178037206
• Molecular Formula: C40H70N6O3
• Molecular Weight: 683.04 g/mol
• Exact Mass: 682.55
• IUPAC Name: (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen
• SMILES: C=C=C(CNC(=O)CN/C(=C\C)CCCCCN1C(=O)C(C(C)C)CC1=C=C)N[C@@H](Cc1ccccc1)C(=O)NC/C(=C/C)NCC(C)C.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C40H60N6O3.5H2/c1-9-32(21-17-14-18-22-46-35(12-4)24-36(30(7)8)40(46)49)42-28-38(47)43-27-34(11-3)45-37(23-31-19-15-13-16-20-31)39(48)44-26-33(10-2)41-25-29(5)6;;;;;/h9-10,13,15-16,19-20,29-30,36-37,41-42,45H,3-4,14,17-18,21-28H2,1-2,5-8H3,(H,43,47)(H,44,48);5*1H/b32-9-,33-10-;;;;;/t36?,37-;;;;;/m0...../s1
• InChIKey: AONVWUSBXMVTJV-OHNVGFLISA-N
• XLogP: 6.70
• TPSA: 114.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.04
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen?

The IUPAC name of (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen (CID 178037206) is (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen.

What is the SMILES notation for (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen?

The canonical SMILES for (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen is C=C=C(CNC(=O)CN/C(=C\C)CCCCCN1C(=O)C(C(C)C)CC1=C=C)N[C@@H](Cc1ccccc1)C(=O)NC/C(=C/C)NCC(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen?

The InChIKey is AONVWUSBXMVTJV-OHNVGFLISA-N. The full InChI is InChI=1S/C40H60N6O3.5H2/c1-9-32(21-17-14-18-22-46-35(12-4)24-36(30(7)8)40(46)49)42-28-38(47)43-27-34(11-3)45-37(23-31-19-15-13-16-20-31)39(48)44-26-33(10-2)41-25-29(5)6;;;;;/h9-10,13,15-16,19-20,29-30,36-37,41-42,45H,3-4,14,17-18,21-28H2,1-2,5-8H3,(H,43,47)(H,44,48);5*1H/b32-9-,33-10-;;;;;/t36?,37-;;;;;/m0...../s1.

What are the key properties of (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen?

(2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen has a molecular weight of 683.04 g/mol, XLogP of 6.70, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen is sourced from PubChem (CID 178037206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).