[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate

C101H139N19O27 — CID 161295303

IUPAC[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCN)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)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C36H44N6O11.C33H48N6O8.C32H47N7O8/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)29(43)21-25(7-6-19-38-35(37)48)34(47)39-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)42(50)51;1-4-17-36-33(46)47-21-23-11-13-25(14-12-23)37-31(44)24(9-8-18-35-32(34)45)20-26(40)30(22(2)3)38-27(41)10-6-5-7-19-39-28(42)15-16-29(39)43;1-21(2)29(38-26(41)8-4-3-5-18-39-27(42)13-14-28(39)43)25(40)19-23(7-6-16-35-31(34)45)30(44)37-24-11-9-22(10-12-24)20-47-32(46)36-17-15-33/h9-18,23,25,33H,3-8,19-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48);11-16,22,24,30H,4-10,17-21H2,1-3H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45);9-14,21,23,29H,3-8,15-20,33H2,1-2H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45)/t25-,33+;24?,30-;23-,29+/m101/s1
InChIKeyVGWWCGHLTPTEST-XZVKCLIYSA-N
MW2051.33 g/mol
LogP8.27
Rot. Bonds63

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate (PubChem CID 161295303) has the molecular formula C101H139N19O27 and a molecular weight of 2051.33 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate
PubChem CID161295303
Molecular FormulaC101H139N19O27
Molecular Weight2051.33 g/mol
Exact Mass2050.01
IUPAC Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCN)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)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C36H44N6O11.C33H48N6O8.C32H47N7O8/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)29(43)21-25(7-6-19-38-35(37)48)34(47)39-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)42(50)51;1-4-17-36-33(46)47-21-23-11-13-25(14-12-23)37-31(44)24(9-8-18-35-32(34)45)20-26(40)30(22(2)3)38-27(41)10-6-5-7-19-39-28(42)15-16-29(39)43;1-21(2)29(38-26(41)8-4-3-5-18-39-27(42)13-14-28(39)43)25(40)19-23(7-6-16-35-31(34)45)30(44)37-24-11-9-22(10-12-24)20-47-32(46)36-17-15-33/h9-18,23,25,33H,3-8,19-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48);11-16,22,24,30H,4-10,17-21H2,1-3H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45);9-14,21,23,29H,3-8,15-20,33H2,1-2H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45)/t25-,33+;24?,30-;23-,29+/m101/s1
InChIKeyVGWWCGHLTPTEST-XZVKCLIYSA-N
XLogP8.27
TPSA684.66 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds63
Heavy Atoms147
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.33
LogP ≤ 58.27
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate?
The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate (CID 161295303) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate.
What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate?
The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCN)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)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.
What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate?
The InChIKey is VGWWCGHLTPTEST-XZVKCLIYSA-N. The full InChI is InChI=1S/C36H44N6O11.C33H48N6O8.C32H47N7O8/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)29(43)21-25(7-6-19-38-35(37)48)34(47)39-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)42(50)51;1-4-17-36-33(46)47-21-23-11-13-25(14-12-23)37-31(44)24(9-8-18-35-32(34)45)20-26(40)30(22(2)3)38-27(41)10-6-5-7-19-39-28(42)15-16-29(39)43;1-21(2)29(38-26(41)8-4-3-5-18-39-27(42)13-14-28(39)43)25(40)19-23(7-6-16-35-31(34)45)30(44)37-24-11-9-22(10-12-24)20-47-32(46)36-17-15-33/h9-18,23,25,33H,3-8,19-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48);11-16,22,24,30H,4-10,17-21H2,1-3H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45);9-14,21,23,29H,3-8,15-20,33H2,1-2H3,(H,36,46)(H,37,44)(H,38,41)(H3,34,35,45)/t25-,33+;24?,30-;23-,29+/m101/s1.
What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate has a molecular weight of 2051.33 g/mol, XLogP of 8.27, 63 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate is sourced from PubChem (CID 161295303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).