ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane

C30H57N3O5 — CID 131700760

About ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane

ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane (PubChem CID 131700760) has the molecular formula C30H57N3O5 and a molecular weight of 539.80 g/mol. Its IUPAC name is ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane.

Molecular Properties

• Compound Name: ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane
• PubChem CID: 131700760
• Molecular Formula: C30H57N3O5
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.43
• IUPAC Name: ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane
• SMILES: C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)C(C=O)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C.CC.CCC
• InChI: InChI=1S/C25H43N3O5.C3H8.C2H6/c1-10-11-12-13-18(6)23(33-19(7)30)21(15-29)28(9)25(32)22(17(4)5)27-24(31)20(26-8)14-16(2)3;1-3-2;1-2/h10-12,15-18,20-23,26H,1,13-14H2,2-9H3,(H,27,31);3H2,1-2H3;1-2H3/b12-11+;;/t18-,20+,21?,22+,23-;;/m1../s1
• InChIKey: CSOUDTDQACBYIN-KGALJKCTSA-N
• XLogP: 4.93
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane?

The IUPAC name of ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane (CID 131700760) is ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane.

What is the SMILES notation for ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane?

The canonical SMILES for ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane is C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)C(C=O)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C.CC.CCC.

What is the InChIKey of ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane?

The InChIKey is CSOUDTDQACBYIN-KGALJKCTSA-N. The full InChI is InChI=1S/C25H43N3O5.C3H8.C2H6/c1-10-11-12-13-18(6)23(33-19(7)30)21(15-29)28(9)25(32)22(17(4)5)27-24(31)20(26-8)14-16(2)3;1-3-2;1-2/h10-12,15-18,20-23,26H,1,13-14H2,2-9H3,(H,27,31);3H2,1-2H3;1-2H3/b12-11+;;/t18-,20+,21?,22+,23-;;/m1../s1.

What are the key properties of ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane?

ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane has a molecular weight of 539.80 g/mol, XLogP of 4.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(3R,4R,6E)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-1-oxonona-6,8-dien-3-yl] acetate;propane is sourced from PubChem (CID 131700760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).