(2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate

C61H93N7O12 — CID 90136638

About (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate

(2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate (PubChem CID 90136638) has the molecular formula C61H93N7O12 and a molecular weight of 1116.45 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate
• PubChem CID: 90136638
• Molecular Formula: C61H93N7O12
• Molecular Weight: 1116.45 g/mol
• Exact Mass: 1115.69
• IUPAC Name: (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)N[C@H](CC(C)C)C(=O)OC1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C61H93N7O12/c1-14-40(8)54(67(11)60(76)52(38(4)5)65-59(75)53(39(6)7)66(10)31-22-28-50(71)63-45(33-37(2)3)61(77)80-56-47(69)29-30-48(56)70)49(78-12)35-51(72)68-32-21-27-46(68)55(79-13)41(9)57(73)64-44(34-42-23-17-15-18-24-42)58(74)62-36-43-25-19-16-20-26-43/h15-20,23-26,37-41,44-46,49,52-56H,14,21-22,27-36H2,1-13H3,(H,62,74)(H,63,71)(H,64,73)(H,65,75)/t40-,41+,44-,45+,46-,49+,52-,53-,54-,55+/m0/s1
• InChIKey: DVTDWBCHMWTRHB-SUPHMVEGSA-N
• XLogP: 5.20
• TPSA: 239.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate?

The IUPAC name of (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate (CID 90136638) is (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate.

What is the SMILES notation for (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate?

The canonical SMILES for (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)N[C@H](CC(C)C)C(=O)OC1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate?

The InChIKey is DVTDWBCHMWTRHB-SUPHMVEGSA-N. The full InChI is InChI=1S/C61H93N7O12/c1-14-40(8)54(67(11)60(76)52(38(4)5)65-59(75)53(39(6)7)66(10)31-22-28-50(71)63-45(33-37(2)3)61(77)80-56-47(69)29-30-48(56)70)49(78-12)35-51(72)68-32-21-27-46(68)55(79-13)41(9)57(73)64-44(34-42-23-17-15-18-24-42)58(74)62-36-43-25-19-16-20-26-43/h15-20,23-26,37-41,44-46,49,52-56H,14,21-22,27-36H2,1-13H3,(H,62,74)(H,63,71)(H,64,73)(H,65,75)/t40-,41+,44-,45+,46-,49+,52-,53-,54-,55+/m0/s1.

What are the key properties of (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate?

(2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate has a molecular weight of 1116.45 g/mol, XLogP of 5.20, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxocyclopentyl) (2R)-2-[4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoylamino]-4-methylpentanoate is sourced from PubChem (CID 90136638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).