[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C31H52N6O8S2 — CID 129046761

About [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 129046761) has the molecular formula C31H52N6O8S2 and a molecular weight of 700.92 g/mol. Its IUPAC name is [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 129046761
• Molecular Formula: C31H52N6O8S2
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.33
• IUPAC Name: [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC(C)(C)SSc1ccc([N+](=O)[O-])cn1)C(C)C
• InChI: InChI=1S/C31H52N6O8S2/c1-12-20(6)27(22(44-11)15-23(32)38)35(9)29(40)25(18(2)3)34-28(39)26(19(4)5)36(10)30(41)45-17-31(7,8)47-46-24-14-13-21(16-33-24)37(42)43/h13-14,16,18-20,22,25-27H,12,15,17H2,1-11H3,(H2,32,38)(H,34,39)/t20-,22+,25-,26-,27-/m0/s1
• InChIKey: JDBTZYTWRSYLCN-QGAVWZALSA-N
• XLogP: 4.51
• TPSA: 187.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 129046761) is [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC(C)(C)SSc1ccc([N+](=O)[O-])cn1)C(C)C.

What is the InChIKey of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is JDBTZYTWRSYLCN-QGAVWZALSA-N. The full InChI is InChI=1S/C31H52N6O8S2/c1-12-20(6)27(22(44-11)15-23(32)38)35(9)29(40)25(18(2)3)34-28(39)26(19(4)5)36(10)30(41)45-17-31(7,8)47-46-24-14-13-21(16-33-24)37(42)43/h13-14,16,18-20,22,25-27H,12,15,17H2,1-11H3,(H2,32,38)(H,34,39)/t20-,22+,25-,26-,27-/m0/s1.

What are the key properties of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 700.92 g/mol, XLogP of 4.51, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 129046761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).