2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate

C49H73N9O11S3 — CID 130457814

About 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate

2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate (PubChem CID 130457814) has the molecular formula C49H73N9O11S3 and a molecular weight of 1060.38 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate
• PubChem CID: 130457814
• Molecular Formula: C49H73N9O11S3
• Molecular Weight: 1060.38 g/mol
• Exact Mass: 1059.46
• IUPAC Name: 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate
• SMILES: CCCCCOCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSc2ncccc2[N+](=O)[O-])cs1)C(C)C
• InChI: InChI=1S/C49H73N9O11S3/c1-8-10-13-23-68-30-57(48(64)42(32(5)9-2)53-45(63)38-15-11-12-22-56(38)7)40(31(3)4)28-41(60)47-52-37(29-70-47)44(62)51-35(27-34-17-19-36(59)20-18-34)26-33(6)43(61)54-55-49(65)69-24-25-71-72-46-39(58(66)67)16-14-21-50-46/h14,16-21,29,31-33,35,38,40-42,59-60H,8-13,15,22-28,30H2,1-7H3,(H,51,62)(H,53,63)(H,54,61)(H,55,65)/t32-,33-,35+,38+,40+,41+,42-/m0/s1
• InChIKey: ZDEWFKSDXYPMMC-CGSCSXHJSA-N
• XLogP: 7.17
• TPSA: 267.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.38
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate?

The IUPAC name of 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate (CID 130457814) is 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate.

What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate?

The canonical SMILES for 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate is CCCCCOCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSc2ncccc2[N+](=O)[O-])cs1)C(C)C.

What is the InChIKey of 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate?

The InChIKey is ZDEWFKSDXYPMMC-CGSCSXHJSA-N. The full InChI is InChI=1S/C49H73N9O11S3/c1-8-10-13-23-68-30-57(48(64)42(32(5)9-2)53-45(63)38-15-11-12-22-56(38)7)40(31(3)4)28-41(60)47-52-37(29-70-47)44(62)51-35(27-34-17-19-36(59)20-18-34)26-33(6)43(61)54-55-49(65)69-24-25-71-72-46-39(58(66)67)16-14-21-50-46/h14,16-21,29,31-33,35,38,40-42,59-60H,8-13,15,22-28,30H2,1-7H3,(H,51,62)(H,53,63)(H,54,61)(H,55,65)/t32-,33-,35+,38+,40+,41+,42-/m0/s1.

What are the key properties of 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate?

2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate has a molecular weight of 1060.38 g/mol, XLogP of 7.17, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl N-[[(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamate is sourced from PubChem (CID 130457814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).