N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide

C36H59N7O6S2 — CID 170255207

About N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide

N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide (PubChem CID 170255207) has the molecular formula C36H59N7O6S2 and a molecular weight of 750.04 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide
• PubChem CID: 170255207
• Molecular Formula: C36H59N7O6S2
• Molecular Weight: 750.04 g/mol
• Exact Mass: 749.40
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cccc(CSCCC(=O)N3CCN(C)CC3)n2)CCOCC1)C(N)=O
• InChI: InChI=1S/C36H59N7O6S2/c1-6-26(4)32(33(37)46)40-34(47)29(22-25(2)3)39-35(48)36(12-18-49-19-13-36)41-30(44)10-20-50-23-27-8-7-9-28(38-27)24-51-21-11-31(45)43-16-14-42(5)15-17-43/h7-9,25-26,29,32H,6,10-24H2,1-5H3,(H2,37,46)(H,39,48)(H,40,47)(H,41,44)/t26-,29-,32-/m0/s1
• InChIKey: VVSFJMJRUADWJA-OBWKWBNQSA-N
• XLogP: 2.31
• TPSA: 176.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.04
LogP ≤ 5	2.31
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 N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide (CID 170255207) is N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cccc(CSCCC(=O)N3CCN(C)CC3)n2)CCOCC1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide?

The InChIKey is VVSFJMJRUADWJA-OBWKWBNQSA-N. The full InChI is InChI=1S/C36H59N7O6S2/c1-6-26(4)32(33(37)46)40-34(47)29(22-25(2)3)39-35(48)36(12-18-49-19-13-36)41-30(44)10-20-50-23-27-8-7-9-28(38-27)24-51-21-11-31(45)43-16-14-42(5)15-17-43/h7-9,25-26,29,32H,6,10-24H2,1-5H3,(H2,37,46)(H,39,48)(H,40,47)(H,41,44)/t26-,29-,32-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide?

N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide has a molecular weight of 750.04 g/mol, XLogP of 2.31, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-[3-[[6-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]oxane-4-carboxamide is sourced from PubChem (CID 170255207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).