[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C94H131N13O23 — CID 162069668

About [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 162069668) has the molecular formula C94H131N13O23 and a molecular weight of 1811.15 g/mol. Its IUPAC name is [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 162069668
• Molecular Formula: C94H131N13O23
• Molecular Weight: 1811.15 g/mol
• Exact Mass: 1809.95
• IUPAC Name: [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C34H49N5O8.C31H43N3O7.C29H39N5O8/c1-22(2)30(38-27(41)11-7-6-8-19-39-28(42)16-17-29(39)43)26(40)20-24(10-9-18-36-33(35)46)31(44)37-25-14-12-23(13-15-25)21-47-32(45)34(3,4)5;1-20(2)28(33-25(36)10-8-7-9-17-34-26(37)15-16-27(34)38)24(35)18-21(3)29(39)32-23-13-11-22(12-14-23)19-41-30(40)31(4,5)6;1-18(32-23(36)13-15-34-24(37)11-12-25(34)38)22(35)16-20(6-5-14-31-28(30)41)26(39)33-21-9-7-19(8-10-21)17-42-27(40)29(2,3)4/h12-17,22,24,30H,6-11,18-21H2,1-5H3,(H,37,44)(H,38,41)(H3,35,36,46);11-16,20-21,28H,7-10,17-19H2,1-6H3,(H,32,39)(H,33,36);7-12,18,20H,5-6,13-17H2,1-4H3,(H,32,36)(H,33,39)(H3,30,31,41)/t24-,30+;21-,28+;18-,20+/m000/s1
• InChIKey: ZAXHWCGQALXYGV-ABYMBZJVSA-N
• XLogP: 8.86
• TPSA: 527.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.15
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 162069668) is [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is ZAXHWCGQALXYGV-ABYMBZJVSA-N. The full InChI is InChI=1S/C34H49N5O8.C31H43N3O7.C29H39N5O8/c1-22(2)30(38-27(41)11-7-6-8-19-39-28(42)16-17-29(39)43)26(40)20-24(10-9-18-36-33(35)46)31(44)37-25-14-12-23(13-15-25)21-47-32(45)34(3,4)5;1-20(2)28(33-25(36)10-8-7-9-17-34-26(37)15-16-27(34)38)24(35)18-21(3)29(39)32-23-13-11-22(12-14-23)19-41-30(40)31(4,5)6;1-18(32-23(36)13-15-34-24(37)11-12-25(34)38)22(35)16-20(6-5-14-31-28(30)41)26(39)33-21-9-7-19(8-10-21)17-42-27(40)29(2,3)4/h12-17,22,24,30H,6-11,18-21H2,1-5H3,(H,37,44)(H,38,41)(H3,35,36,46);11-16,20-21,28H,7-10,17-19H2,1-6H3,(H,32,39)(H,33,36);7-12,18,20H,5-6,13-17H2,1-4H3,(H,32,36)(H,33,39)(H3,30,31,41)/t24-,30+;21-,28+;18-,20+/m000/s1.

What are the key properties of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1811.15 g/mol, XLogP of 8.86, 49 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162069668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).