[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C69H105N15O24S — CID 166026382

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 166026382) has the molecular formula C69H105N15O24S and a molecular weight of 1560.75 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 166026382
• Molecular Formula: C69H105N15O24S
• Molecular Weight: 1560.75 g/mol
• Exact Mass: 1559.72
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCN(CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)C(=O)OCCOCCNS(=O)(=O)NC(=O)OCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C69H105N15O24S/c1-43(2)56(60(90)78-51(15-12-28-73-64(70)94)58(88)76-49-22-18-47(19-23-49)41-107-62(92)45(5)6)80-66(96)104-37-33-83(69(99)106-40-39-102-36-31-75-109(100,101)82-68(98)103-35-14-30-72-53(85)17-10-9-11-32-84-54(86)26-27-55(84)87)34-38-105-67(97)81-57(44(3)4)61(91)79-52(16-13-29-74-65(71)95)59(89)77-50-24-20-48(21-25-50)42-108-63(93)46(7)8/h18-27,43-46,51-52,56-57,75H,9-17,28-42H2,1-8H3,(H,72,85)(H,76,88)(H,77,89)(H,78,90)(H,79,91)(H,80,96)(H,81,97)(H,82,98)(H3,70,73,94)(H3,71,74,95)/t51-,52-,56-,57-/m0/s1
• InChIKey: QEXZCRFCJLXFRT-QUEPQMKNSA-N
• XLogP: 2.04
• TPSA: 545.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 50
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.75
LogP ≤ 5	2.04
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 166026382) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCN(CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)C(=O)OCCOCCNS(=O)(=O)NC(=O)OCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is QEXZCRFCJLXFRT-QUEPQMKNSA-N. The full InChI is InChI=1S/C69H105N15O24S/c1-43(2)56(60(90)78-51(15-12-28-73-64(70)94)58(88)76-49-22-18-47(19-23-49)41-107-62(92)45(5)6)80-66(96)104-37-33-83(69(99)106-40-39-102-36-31-75-109(100,101)82-68(98)103-35-14-30-72-53(85)17-10-9-11-32-84-54(86)26-27-55(84)87)34-38-105-67(97)81-57(44(3)4)61(91)79-52(16-13-29-74-65(71)95)59(89)77-50-24-20-48(21-25-50)42-108-63(93)46(7)8/h18-27,43-46,51-52,56-57,75H,9-17,28-42H2,1-8H3,(H,72,85)(H,76,88)(H,77,89)(H,78,90)(H,79,91)(H,80,96)(H,81,97)(H,82,98)(H3,70,73,94)(H3,71,74,95)/t51-,52-,56-,57-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 1560.75 g/mol, XLogP of 2.04, 50 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 166026382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).