[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C57H86N10O15 — CID 155417983

About [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 155417983) has the molecular formula C57H86N10O15 and a molecular weight of 1151.37 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 155417983
• Molecular Formula: C57H86N10O15
• Molecular Weight: 1151.37 g/mol
• Exact Mass: 1150.63
• IUPAC Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](C)CO)OC)N(C)C(=O)CNC(=O)C1C2CCC(C2)N1C(=O)OCc1ccc(NC(=O)C(CCCNC=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C57H86N10O15/c1-8-35(2)51(44(80-6)29-49(74)65-27-13-15-43(65)53(81-7)37(4)54(76)61-36(3)32-68)64(5)50(75)31-60-56(78)52-39-19-22-41(28-39)67(52)57(79)82-33-38-17-20-40(21-18-38)62-55(77)42(14-12-25-58-34-69)63-46(71)30-59-45(70)16-10-9-11-26-66-47(72)23-24-48(66)73/h17-18,20-21,23-24,34-37,39,41-44,51-53,68H,8-16,19,22,25-33H2,1-7H3,(H,58,69)(H,59,70)(H,60,78)(H,61,76)(H,62,77)(H,63,71)/t35?,36-,37?,39?,41?,42?,43?,44?,51?,52?,53?/m0/s1
• InChIKey: ZNBZRFWZRATHGZ-PSCIXZSXSA-N
• XLogP: 1.26
• TPSA: 320.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.37
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 155417983) is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](C)CO)OC)N(C)C(=O)CNC(=O)C1C2CCC(C2)N1C(=O)OCc1ccc(NC(=O)C(CCCNC=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ZNBZRFWZRATHGZ-PSCIXZSXSA-N. The full InChI is InChI=1S/C57H86N10O15/c1-8-35(2)51(44(80-6)29-49(74)65-27-13-15-43(65)53(81-7)37(4)54(76)61-36(3)32-68)64(5)50(75)31-60-56(78)52-39-19-22-41(28-39)67(52)57(79)82-33-38-17-20-40(21-18-38)62-55(77)42(14-12-25-58-34-69)63-46(71)30-59-45(70)16-10-9-11-26-66-47(72)23-24-48(66)73/h17-18,20-21,23-24,34-37,39,41-44,51-53,68H,8-16,19,22,25-33H2,1-7H3,(H,58,69)(H,59,70)(H,60,78)(H,61,76)(H,62,77)(H,63,71)/t35?,36-,37?,39?,41?,42?,43?,44?,51?,52?,53?/m0/s1.

What are the key properties of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1151.37 g/mol, XLogP of 1.26, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-5-formamidopentanoyl]amino]phenyl]methyl 3-[[2-[[1-[2-[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 155417983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).