2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

C38H62N6O11 — CID 134553480

About 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (PubChem CID 134553480) has the molecular formula C38H62N6O11 and a molecular weight of 778.94 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• PubChem CID: 134553480
• Molecular Formula: C38H62N6O11
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.45
• IUPAC Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)CCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C38H62N6O11/c1-10-24(4)35(27(54-8)20-31(48)43-19-13-14-26(43)36(55-9)25(5)37(52)40-22-33(50)51)42(7)32(49)21-39-38(53)34(23(2)3)41(6)28(45)15-11-12-18-44-29(46)16-17-30(44)47/h16-17,23-27,34-36H,10-15,18-22H2,1-9H3,(H,39,53)(H,40,52)(H,50,51)/t24-,25+,26-,27+,34?,35-,36+/m0/s1
• InChIKey: BWEPVIHMMRXBFU-IHLRCUNVSA-N
• XLogP: 0.80
• TPSA: 212.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (CID 134553480) is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)CCCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The InChIKey is BWEPVIHMMRXBFU-IHLRCUNVSA-N. The full InChI is InChI=1S/C38H62N6O11/c1-10-24(4)35(27(54-8)20-31(48)43-19-13-14-26(43)36(55-9)25(5)37(52)40-22-33(50)51)42(7)32(49)21-39-38(53)34(23(2)3)41(6)28(45)15-11-12-18-44-29(46)16-17-30(44)47/h16-17,23-27,34-36H,10-15,18-22H2,1-9H3,(H,39,53)(H,40,52)(H,50,51)/t24-,25+,26-,27+,34?,35-,36+/m0/s1.

What are the key properties of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid has a molecular weight of 778.94 g/mol, XLogP of 0.80, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 134553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).