[4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

C43H69N7O9S — CID 163868306

About [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 163868306) has the molecular formula C43H69N7O9S and a molecular weight of 860.13 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 163868306
• Molecular Formula: C43H69N7O9S
• Molecular Weight: 860.13 g/mol
• Exact Mass: 859.49
• IUPAC Name: [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)CCC(=O)N1CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)CN(C(=O)CCC(C)C)C1
• InChI: InChI=1S/C43H69N7O9S/c1-28(2)11-17-37(53)48-25-49(38(54)18-12-29(3)4)27-50(26-48)39(55)19-21-60-24-36(52)47-40(30(5)6)35(51)22-33(10-9-20-45-43(44)58)41(56)46-34-15-13-32(14-16-34)23-59-42(57)31(7)8/h13-16,28-31,33,40H,9-12,17-27H2,1-8H3,(H,46,56)(H,47,52)(H3,44,45,58)/t33-,40+/m1/s1
• InChIKey: PIPDCGFGUGXHSL-DKFWVONXSA-N
• XLogP: 4.86
• TPSA: 217.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	860.13
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 163868306) is [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)CCC(=O)N1CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)CN(C(=O)CCC(C)C)C1.

What is the InChIKey of [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is PIPDCGFGUGXHSL-DKFWVONXSA-N. The full InChI is InChI=1S/C43H69N7O9S/c1-28(2)11-17-37(53)48-25-49(38(54)18-12-29(3)4)27-50(26-48)39(55)19-21-60-24-36(52)47-40(30(5)6)35(51)22-33(10-9-20-45-43(44)58)41(56)46-34-15-13-32(14-16-34)23-59-42(57)31(7)8/h13-16,28-31,33,40H,9-12,17-27H2,1-8H3,(H,46,56)(H,47,52)(H3,44,45,58)/t33-,40+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 860.13 g/mol, XLogP of 4.86, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[[2-[3-[3,5-bis(4-methylpentanoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 163868306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).