[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate

C68H98N10O13S — CID 159788739

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate (PubChem CID 159788739) has the molecular formula C68H98N10O13S and a molecular weight of 1295.66 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate
• PubChem CID: 159788739
• Molecular Formula: C68H98N10O13S
• Molecular Weight: 1295.66 g/mol
• Exact Mass: 1294.70
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(C2(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)cc3)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C68H98N10O13S/c1-42(2)52(77(13)63(86)58(66(7,8)9)74-61(84)57(70-12)67(10,11)49-22-16-14-17-23-49)37-44(5)59(82)76-92(89,90)41-47-25-29-50(30-26-47)68(33-34-68)75-65(88)91-40-46-27-31-51(32-28-46)72-60(83)48(21-20-35-71-64(69)87)39-53(79)56(43(3)4)73-54(80)24-18-15-19-36-78-55(81)38-45(6)62(78)85/h14,16-17,22-23,25-32,37,42-43,45,48,52,56-58,70H,15,18-21,24,33-36,38-41H2,1-13H3,(H,72,83)(H,73,80)(H,74,84)(H,75,88)(H,76,82)(H3,69,71,87)/b44-37+/t45?,48-,52-,56+,57-,58?/m1/s1
• InChIKey: NIHCOSWPIQWUHD-LQSYIMITSA-N
• XLogP: 7.13
• TPSA: 330.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1295.66
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate (CID 159788739) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(C2(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)cc3)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate?

The InChIKey is NIHCOSWPIQWUHD-LQSYIMITSA-N. The full InChI is InChI=1S/C68H98N10O13S/c1-42(2)52(77(13)63(86)58(66(7,8)9)74-61(84)57(70-12)67(10,11)49-22-16-14-17-23-49)37-44(5)59(82)76-92(89,90)41-47-25-29-50(30-26-47)68(33-34-68)75-65(88)91-40-46-27-31-51(32-28-46)72-60(83)48(21-20-35-71-64(69)87)39-53(79)56(43(3)4)73-54(80)24-18-15-19-36-78-55(81)38-45(6)62(78)85/h14,16-17,22-23,25-32,37,42-43,45,48,52,56-58,70H,15,18-21,24,33-36,38-41H2,1-13H3,(H,72,83)(H,73,80)(H,74,84)(H,75,88)(H,76,82)(H3,69,71,87)/b44-37+/t45?,48-,52-,56+,57-,58?/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate has a molecular weight of 1295.66 g/mol, XLogP of 7.13, 34 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[1-[4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 159788739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).