[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C50H77N9O12S — CID 130365549

About [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 130365549) has the molecular formula C50H77N9O12S and a molecular weight of 1028.28 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 130365549
• Molecular Formula: C50H77N9O12S
• Molecular Weight: 1028.28 g/mol
• Exact Mass: 1027.54
• IUPAC Name: [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)O)C(C)C
• InChI: InChI=1S/C50H77N9O12S/c1-29(2)35(58(14)44(64)38(48(6,7)8)56-43(63)39(59(15)47(68)71-49(9,10)11)50(12,13)32-22-17-16-18-23-32)28-31(5)40(60)57-72(69,70)36-26-20-19-24-33(36)53-41(61)34(25-21-27-52-45(51)65)54-42(62)37(30(3)4)55-46(66)67/h16-20,22-24,26,28-30,34-35,37-39,55H,21,25,27H2,1-15H3,(H,53,61)(H,54,62)(H,56,63)(H,57,60)(H,66,67)(H3,51,52,65)/b31-28+/t34-,35+,37-,38+,39+/m0/s1
• InChIKey: UERREXGMIPXGAO-OHHRUMPZSA-N
• XLogP: 4.83
• TPSA: 304.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.28
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 130365549) is [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)O)C(C)C.

What is the InChIKey of [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is UERREXGMIPXGAO-OHHRUMPZSA-N. The full InChI is InChI=1S/C50H77N9O12S/c1-29(2)35(58(14)44(64)38(48(6,7)8)56-43(63)39(59(15)47(68)71-49(9,10)11)50(12,13)32-22-17-16-18-23-32)28-31(5)40(60)57-72(69,70)36-26-20-19-24-33(36)53-41(61)34(25-21-27-52-45(51)65)54-42(62)37(30(3)4)55-46(66)67/h16-20,22-24,26,28-30,34-35,37-39,55H,21,25,27H2,1-15H3,(H,53,61)(H,54,62)(H,56,63)(H,57,60)(H,66,67)(H3,51,52,65)/b31-28+/t34-,35+,37-,38+,39+/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1028.28 g/mol, XLogP of 4.83, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 130365549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).