(2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C59H93N9O12 — CID 86678379

About (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 86678379) has the molecular formula C59H93N9O12 and a molecular weight of 1120.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 86678379
• Molecular Formula: C59H93N9O12
• Molecular Weight: 1120.44 g/mol
• Exact Mass: 1119.69
• IUPAC Name: (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• 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@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NCCN(C)C(=O)CCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C59H93N9O12/c1-13-40(6)53(45(78-11)36-50(73)66-31-19-24-44(66)54(79-12)41(7)55(74)62-59(58(77)68-33-17-18-35-80-68)37-43(59)42-22-15-14-16-23-42)65(10)57(76)51(38(2)3)61-56(75)52(39(4)5)64(9)30-20-25-46(69)60-29-34-63(8)47(70)26-21-32-67-48(71)27-28-49(67)72/h14-16,22-23,27-28,38-41,43-45,51-54H,13,17-21,24-26,29-37H2,1-12H3,(H,60,69)(H,61,75)(H,62,74)/t40-,41+,43+,44-,45+,51-,52-,53-,54+,59-/m0/s1
• InChIKey: SUBQESDLAAKCRB-RQIIPYSBSA-N
• XLogP: 3.66
• TPSA: 236.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.44
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 86678379) is (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide 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@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NCCN(C)C(=O)CCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is SUBQESDLAAKCRB-RQIIPYSBSA-N. The full InChI is InChI=1S/C59H93N9O12/c1-13-40(6)53(45(78-11)36-50(73)66-31-19-24-44(66)54(79-12)41(7)55(74)62-59(58(77)68-33-17-18-35-80-68)37-43(59)42-22-15-14-16-23-42)65(10)57(76)51(38(2)3)61-56(75)52(39(4)5)64(9)30-20-25-46(69)60-29-34-63(8)47(70)26-21-32-67-48(71)27-28-49(67)72/h14-16,22-23,27-28,38-41,43-45,51-54H,13,17-21,24-26,29-37H2,1-12H3,(H,60,69)(H,61,75)(H,62,74)/t40-,41+,43+,44-,45+,51-,52-,53-,54+,59-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 1120.44 g/mol, XLogP of 3.66, 31 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethylamino]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 86678379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).