[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate

C53H85N7O12 — CID 59649264

About [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate

[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate (PubChem CID 59649264) has the molecular formula C53H85N7O12 and a molecular weight of 1012.30 g/mol. Its IUPAC name is [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 59649264
• Molecular Formula: C53H85N7O12
• Molecular Weight: 1012.30 g/mol
• Exact Mass: 1011.63
• IUPAC Name: [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)OCC(=O)CCC(C)C
• InChI: InChI=1S/C53H85N7O12/c1-14-34(8)48(71-30-38(62)22-19-31(2)3)56-47(64)45(55-46(63)43(28-33(6)7)57(11)51(67)41-17-15-25-59(41)49(65)35(9)61)36(10)72-53(69)44(29-37-20-23-39(70-13)24-21-37)58(12)52(68)42-18-16-26-60(42)50(66)40(54)27-32(4)5/h20-21,23-24,31-34,36,40-45,48H,14-19,22,25-30,54H2,1-13H3,(H,55,63)(H,56,64)/t34-,36+,40-,41-,42-,43+,44-,45-,48-/m0/s1
• InChIKey: HZIIRRSHSCTIKE-NXEYVJFZSA-N
• XLogP: 3.81
• TPSA: 244.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.30
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate (CID 59649264) is [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate is CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)OCC(=O)CCC(C)C.

What is the InChIKey of [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is HZIIRRSHSCTIKE-NXEYVJFZSA-N. The full InChI is InChI=1S/C53H85N7O12/c1-14-34(8)48(71-30-38(62)22-19-31(2)3)56-47(64)45(55-46(63)43(28-33(6)7)57(11)51(67)41-17-15-25-59(41)49(65)35(9)61)36(10)72-53(69)44(29-37-20-23-39(70-13)24-21-37)58(12)52(68)42-18-16-26-60(42)50(66)40(54)27-32(4)5/h20-21,23-24,31-34,36,40-45,48H,14-19,22,25-30,54H2,1-13H3,(H,55,63)(H,56,64)/t34-,36+,40-,41-,42-,43+,44-,45-,48-/m0/s1.

What are the key properties of [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate?

[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 1012.30 g/mol, XLogP of 3.81, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 59649264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).