5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

C51H75N9O10 — CID 155043389

About 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (PubChem CID 155043389) has the molecular formula C51H75N9O10 and a molecular weight of 974.21 g/mol. Its IUPAC name is 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• PubChem CID: 155043389
• Molecular Formula: C51H75N9O10
• Molecular Weight: 974.21 g/mol
• Exact Mass: 973.56
• IUPAC Name: 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• SMILES: CCOC(=O)[C@@H](CCC(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)cc1)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C
• InChI: InChI=1S/C51H75N9O10/c1-14-69-49(68)36(23-24-41(62)70-28-32-19-21-33(22-20-32)55-46(65)37(26-40(53)61)57-45(64)31(5)52)56-44(63)30(4)25-39(29(2)3)60(13)48(67)43(50(6,7)8)58-47(66)42(54-11)51(9,10)35-27-59(12)38-18-16-15-17-34(35)38/h15-22,25,27,29,31,36-37,39,42-43,54H,14,23-24,26,28,52H2,1-13H3,(H2,53,61)(H,55,65)(H,56,63)(H,57,64)(H,58,66)/b30-25+/t31-,36+,37-,39+,42+,43+/m0/s1
• InChIKey: VMZOYRHCOUDTBZ-CIKTXZKBSA-N
• XLogP: 3.22
• TPSA: 275.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.21
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The IUPAC name of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (CID 155043389) is 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

What is the SMILES notation for 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The canonical SMILES for 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is CCOC(=O)[C@@H](CCC(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)cc1)NC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C.

What is the InChIKey of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The InChIKey is VMZOYRHCOUDTBZ-CIKTXZKBSA-N. The full InChI is InChI=1S/C51H75N9O10/c1-14-69-49(68)36(23-24-41(62)70-28-32-19-21-33(22-20-32)55-46(65)37(26-40(53)61)57-45(64)31(5)52)56-44(63)30(4)25-39(29(2)3)60(13)48(67)43(50(6,7)8)58-47(66)42(54-11)51(9,10)35-27-59(12)38-18-16-15-17-34(35)38/h15-22,25,27,29,31,36-37,39,42-43,54H,14,23-24,26,28,52H2,1-13H3,(H2,53,61)(H,55,65)(H,56,63)(H,57,64)(H,58,66)/b30-25+/t31-,36+,37-,39+,42+,43+/m0/s1.

What are the key properties of 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate has a molecular weight of 974.21 g/mol, XLogP of 3.22, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[[4-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl] 1-O-ethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is sourced from PubChem (CID 155043389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).