[4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide

C48H62N8O12S2 — CID 144789414

About [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide

[4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 144789414) has the molecular formula C48H62N8O12S2 and a molecular weight of 1007.20 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide
• PubChem CID: 144789414
• Molecular Formula: C48H62N8O12S2
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.39
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide
• SMILES: CC(C)CCOC(C)CNC(=O)CCSSc1ccccn1.NC(=O)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CCO)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C32H36N6O10.C16H26N2O2S2/c33-31(43)34-17-4-7-26(37-30(42)27(36-28(40)16-18-39)19-21-5-2-1-3-6-21)29(41)35-23-10-8-22(9-11-23)20-47-32(44)48-25-14-12-24(13-15-25)38(45)46;1-13(2)7-10-20-14(3)12-18-15(19)8-11-21-22-16-6-4-5-9-17-16/h1-3,5-6,8-15,26-27,39H,4,7,16-20H2,(H,35,41)(H,36,40)(H,37,42)(H3,33,34,43);4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,18,19)
• InChIKey: WPJKJGXVURCGIT-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 292.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.20
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 144789414) is [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide is CC(C)CCOC(C)CNC(=O)CCSSc1ccccn1.NC(=O)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CCO)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The InChIKey is WPJKJGXVURCGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O10.C16H26N2O2S2/c33-31(43)34-17-4-7-26(37-30(42)27(36-28(40)16-18-39)19-21-5-2-1-3-6-21)29(41)35-23-10-8-22(9-11-23)20-47-32(44)48-25-14-12-24(13-15-25)38(45)46;1-13(2)7-10-20-14(3)12-18-15(19)8-11-21-22-16-6-4-5-9-17-16/h1-3,5-6,8-15,26-27,39H,4,7,16-20H2,(H,35,41)(H,36,40)(H,37,42)(H3,33,34,43);4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,18,19).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide?

[4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 1007.20 g/mol, XLogP of 6.07, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;N-[2-(3-methylbutoxy)propyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 144789414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).