N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene

C48H47IN6O10 — CID 157312092

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene (PubChem CID 157312092) has the molecular formula C48H47IN6O10 and a molecular weight of 994.84 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;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene
• PubChem CID: 157312092
• Molecular Formula: C48H47IN6O10
• Molecular Weight: 994.84 g/mol
• Exact Mass: 994.24
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene
• SMILES: C#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)COC)cc1.Cc1cccc(I)c1.NC[C@H](NC(=O)c1ccc(C#CC#Cc2cccc([N+](=O)[O-])c2)cc1)C(=O)NO
• InChI: InChI=1S/C21H24N2O5.C20H16N4O5.C7H7I/c1-6-7-8-15-9-11-16(12-10-15)19(25)23-17(18(24)14-27-5)13-22-20(26)28-21(2,3)4;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;1-6-3-2-4-7(8)5-6/h1,9-12,17H,13-14H2,2-5H3,(H,22,26)(H,23,25);3,6-12,18,27H,13,21H2,(H,22,25)(H,23,26);2-5H,1H3/t17-;18-;/m00./s1
• InChIKey: BDDPRGZSJYNWSN-PTQGBDKTSA-N
• XLogP: 4.67
• TPSA: 241.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.84
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'triple_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;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene (CID 157312092) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene.

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;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene is C#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)COC)cc1.Cc1cccc(I)c1.NC[C@H](NC(=O)c1ccc(C#CC#Cc2cccc([N+](=O)[O-])c2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?

The InChIKey is BDDPRGZSJYNWSN-PTQGBDKTSA-N. The full InChI is InChI=1S/C21H24N2O5.C20H16N4O5.C7H7I/c1-6-7-8-15-9-11-16(12-10-15)19(25)23-17(18(24)14-27-5)13-22-20(26)28-21(2,3)4;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;1-6-3-2-4-7(8)5-6/h1,9-12,17H,13-14H2,2-5H3,(H,22,26)(H,23,25);3,6-12,18,27H,13,21H2,(H,22,25)(H,23,26);2-5H,1H3/t17-;18-;/m00./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;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(3-nitrophenyl)buta-1,3-diynyl]benzamide;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene has a molecular weight of 994.84 g/mol, XLogP of 4.67, 12 rotatable bonds, 6 hydrogen bond donors, and 11 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;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene is sourced from PubChem (CID 157312092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).