N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol

C98H97IN12O24 — CID 161384206

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol (PubChem CID 161384206) has the molecular formula C98H97IN12O24 and a molecular weight of 1953.82 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol
• PubChem CID: 161384206
• Molecular Formula: C98H97IN12O24
• Molecular Weight: 1953.82 g/mol
• Exact Mass: 1952.58
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol
• SMILES: C#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NOC)cc1.C#CC#Cc1ccc(C(=O)O)cc1.CO.CONC(=O)OCC1c2ccccc2-c2ccccc21.CONC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.NC[C@H](NC(=O)c1ccc(C#CC#Cc2cccc([N+](=O)[O-])c2)cc1)C(=O)NO.O=[N+]([O-])c1cccc(I)c1
• InChI: InChI=1S/C24H29N3O6.C20H16N4O5.C20H23N3O5.C16H15NO3.C11H6O2.C6H4INO2.CH4O/c1-24(2,3)33-22(29)25-13-20(21(28)27-31-4)26-23(30)32-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;21-13-18(20(26)23-27)22-19(25)16-10-8-14(9-11-16)4-1-2-5-15-6-3-7-17(12-15)24(28)29;1-6-7-8-14-9-11-15(12-10-14)17(24)22-16(18(25)23-27-5)13-21-19(26)28-20(2,3)4;1-19-17-16(18)20-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-2-3-4-9-5-7-10(8-6-9)11(12)13;7-5-2-1-3-6(4-5)8(9)10;1-2/h5-12,19-20H,13-14H2,1-4H3,(H,25,29)(H,26,30)(H,27,28);3,6-12,18,27H,13,21H2,(H,22,25)(H,23,26);1,9-12,16H,13H2,2-5H3,(H,21,26)(H,22,24)(H,23,25);2-9,15H,10H2,1H3,(H,17,18);1,5-8H,(H,12,13);1-4H;2H,1H3/t20-;18-;16-;;;;/m000..../s1
• InChIKey: VSCTWCFPNBPYQB-DFJYLYTMSA-N
• XLogP: 10.89
• TPSA: 516.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1953.82
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol (CID 161384206) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol is C#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)NOC)cc1.C#CC#Cc1ccc(C(=O)O)cc1.CO.CONC(=O)OCC1c2ccccc2-c2ccccc21.CONC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.NC[C@H](NC(=O)c1ccc(C#CC#Cc2cccc([N+](=O)[O-])c2)cc1)C(=O)NO.O=[N+]([O-])c1cccc(I)c1.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol?

The InChIKey is VSCTWCFPNBPYQB-DFJYLYTMSA-N. The full InChI is InChI=1S/C24H29N3O6.C20H16N4O5.C20H23N3O5.C16H15NO3.C11H6O2.C6H4INO2.CH4O/c1-24(2,3)33-22(29)25-13-20(21(28)27-31-4)26-23(30)32-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;21-13-18(20(26)23-27)22-19(25)16-10-8-14(9-11-16)4-1-2-5-15-6-3-7-17(12-15)24(28)29;1-6-7-8-14-9-11-15(12-10-14)17(24)22-16(18(25)23-27-5)13-21-19(26)28-20(2,3)4;1-19-17-16(18)20-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-2-3-4-9-5-7-10(8-6-9)11(12)13;7-5-2-1-3-6(4-5)8(9)10;1-2/h5-12,19-20H,13-14H2,1-4H3,(H,25,29)(H,26,30)(H,27,28);3,6-12,18,27H,13,21H2,(H,22,25)(H,23,26);1,9-12,16H,13H2,2-5H3,(H,21,26)(H,22,24)(H,23,25);2-9,15H,10H2,1H3,(H,17,18);1,5-8H,(H,12,13);1-4H;2H,1H3/t20-;18-;16-;;;;/m000..../s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol has a molecular weight of 1953.82 g/mol, XLogP of 10.89, 23 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate;9H-fluoren-9-ylmethyl N-methoxycarbamate;1-iodo-3-nitrobenzene;methanol is sourced from PubChem (CID 161384206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).