[4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid

C132H187N21O35 — CID 161295250

About [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid

[4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid (PubChem CID 161295250) has the molecular formula C132H187N21O35 and a molecular weight of 2628.06 g/mol. Its IUPAC name is [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid
• PubChem CID: 161295250
• Molecular Formula: C132H187N21O35
• Molecular Weight: 2628.06 g/mol
• Exact Mass: 2626.35
• IUPAC Name: [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid
• SMILES: CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CCCCN)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CCCNC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H52N6O8.C33H45N3O9.C32H45N7O9.C32H45N5O9/c1-35(2,3)33(47)49-23-24-13-15-26(16-14-24)39-32(46)25(10-9-20-38-34(37)48)22-28(42)27(11-6-7-19-36)40-29(43)12-5-4-8-21-41-30(44)17-18-31(41)45;1-21(2)30(35-26(38)9-7-6-8-18-36-27(39)15-16-28(36)40)25(37)19-23(12-17-29(41)42)31(43)34-24-13-10-22(11-14-24)20-45-32(44)33(3,4)5;1-32(2,3)29(45)48-19-20-8-10-22(11-9-20)37-28(44)21(6-4-15-35-30(33)46)18-24(40)23(7-5-16-36-31(34)47)38-25(41)14-17-39-26(42)12-13-27(39)43;1-32(2,3)30(44)46-20-21-10-12-23(13-11-21)35-29(43)22(8-7-16-34-31(33)45)18-25(39)24(19-38)36-26(40)9-5-4-6-17-37-27(41)14-15-28(37)42/h13-18,25,27H,4-12,19-23,36H2,1-3H3,(H,39,46)(H,40,43)(H3,37,38,48);10-11,13-16,21,23,30H,6-9,12,17-20H2,1-5H3,(H,34,43)(H,35,38)(H,41,42);8-13,21,23H,4-7,14-19H2,1-3H3,(H,37,44)(H,38,41)(H3,33,35,46)(H3,34,36,47);10-15,22,24,38H,4-9,16-20H2,1-3H3,(H,35,43)(H,36,40)(H3,33,34,45)/t25-,27+;23-,30+;21-,23+;22-,24+/m1111/s1
• InChIKey: VGWRQEHKSJMWRW-TUWHRPRASA-N
• XLogP: 9.31
• TPSA: 859.83 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 78
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2628.06
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

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-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid?

The IUPAC name of [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid (CID 161295250) is [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid.

What is the SMILES notation for [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid?

The canonical SMILES for [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid is CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CCCCN)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CCCNC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid?

The InChIKey is VGWRQEHKSJMWRW-TUWHRPRASA-N. The full InChI is InChI=1S/C35H52N6O8.C33H45N3O9.C32H45N7O9.C32H45N5O9/c1-35(2,3)33(47)49-23-24-13-15-26(16-14-24)39-32(46)25(10-9-20-38-34(37)48)22-28(42)27(11-6-7-19-36)40-29(43)12-5-4-8-21-41-30(44)17-18-31(41)45;1-21(2)30(35-26(38)9-7-6-8-18-36-27(39)15-16-28(36)40)25(37)19-23(12-17-29(41)42)31(43)34-24-13-10-22(11-14-24)20-45-32(44)33(3,4)5;1-32(2,3)29(45)48-19-20-8-10-22(11-9-20)37-28(44)21(6-4-15-35-30(33)46)18-24(40)23(7-5-16-36-31(34)47)38-25(41)14-17-39-26(42)12-13-27(39)43;1-32(2,3)30(44)46-20-21-10-12-23(13-11-21)35-29(43)22(8-7-16-34-31(33)45)18-25(39)24(19-38)36-26(40)9-5-4-6-17-37-27(41)14-15-28(37)42/h13-18,25,27H,4-12,19-23,36H2,1-3H3,(H,39,46)(H,40,43)(H3,37,38,48);10-11,13-16,21,23,30H,6-9,12,17-20H2,1-5H3,(H,34,43)(H,35,38)(H,41,42);8-13,21,23H,4-7,14-19H2,1-3H3,(H,37,44)(H,38,41)(H3,33,35,46)(H3,34,36,47);10-15,22,24,38H,4-9,16-20H2,1-3H3,(H,35,43)(H,36,40)(H3,33,34,45)/t25-,27+;23-,30+;21-,23+;22-,24+/m1111/s1.

What are the key properties of [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid?

[4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid has a molecular weight of 2628.06 g/mol, XLogP of 9.31, 78 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-9-amino-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-8-(carbamoylamino)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxooctanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-hydroxy-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;(4R,7S)-4-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-7-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-methyl-6-oxononanoic acid is sourced from PubChem (CID 161295250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).