(2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C113H148ClN11O20 — CID 160906245

About (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

(2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 160906245) has the molecular formula C113H148ClN11O20 and a molecular weight of 2015.94 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 160906245
• Molecular Formula: C113H148ClN11O20
• Molecular Weight: 2015.94 g/mol
• Exact Mass: 2014.06
• IUPAC Name: (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)Oc1ccc([N+](=O)[O-])cc1.CCCCCNC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CCCCN)C(=O)NCCNC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C.CCCCCNC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CCCCNC(=O)OCc1ccccc1Cl)C(=O)NCCN
• InChI: InChI=1S/C46H67N5O7.C35H50ClN5O6.C32H31NO7/c1-3-4-10-25-48-42(54)20-21-43(55)51-39(28-31-11-6-5-7-12-31)40(53)30-33(13-8-9-24-47)44(56)49-26-27-50-45(57)58-41-19-18-38-37-16-14-32-29-34(52)15-17-35(32)36(37)22-23-46(38,41)2;1-2-3-10-20-38-32(43)17-18-33(44)41-30(23-26-12-5-4-6-13-26)31(42)24-27(34(45)39-22-19-37)14-9-11-21-40-35(46)47-25-28-15-7-8-16-29(28)36;1-32-18-17-26-25-14-12-24(38-30(34)20-5-3-2-4-6-20)19-21(25)7-13-27(26)28(32)15-16-29(32)40-31(35)39-23-10-8-22(9-11-23)33(36)37/h5-7,11-12,15,17,29,33,36-39,41,52H,3-4,8-10,13-14,16,18-28,30,47H2,1-2H3,(H,48,54)(H,49,56)(H,50,57)(H,51,55);4-8,12-13,15-16,27,30H,2-3,9-11,14,17-25,37H2,1H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44);2-6,8-12,14,19,26-29H,7,13,15-18H2,1H3
• InChIKey: SQEGJTYWQIAEPZ-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 462.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.94
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 160906245) is (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)Oc1ccc([N+](=O)[O-])cc1.CCCCCNC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CCCCN)C(=O)NCCNC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C.CCCCCNC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)CC(CCCCNC(=O)OCc1ccccc1Cl)C(=O)NCCN.

What is the InChIKey of (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is SQEGJTYWQIAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N5O7.C35H50ClN5O6.C32H31NO7/c1-3-4-10-25-48-42(54)20-21-43(55)51-39(28-31-11-6-5-7-12-31)40(53)30-33(13-8-9-24-47)44(56)49-26-27-50-45(57)58-41-19-18-38-37-16-14-32-29-34(52)15-17-35(32)36(37)22-23-46(38,41)2;1-2-3-10-20-38-32(43)17-18-33(44)41-30(23-26-12-5-4-6-13-26)31(42)24-27(34(45)39-22-19-37)14-9-11-21-40-35(46)47-25-28-15-7-8-16-29(28)36;1-32-18-17-26-25-14-12-24(38-30(34)20-5-3-2-4-6-20)19-21(25)7-13-27(26)28(32)15-16-29(32)40-31(35)39-23-10-8-22(9-11-23)33(36)37/h5-7,11-12,15,17,29,33,36-39,41,52H,3-4,8-10,13-14,16,18-28,30,47H2,1-2H3,(H,48,54)(H,49,56)(H,50,57)(H,51,55);4-8,12-13,15-16,27,30H,2-3,9-11,14,17-25,37H2,1H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44);2-6,8-12,14,19,26-29H,7,13,15-18H2,1H3.

What are the key properties of (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

(2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 2015.94 g/mol, XLogP of 17.43, 50 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[5-(2-aminoethylcarbamoyl)-7-oxo-8-[[4-oxo-4-(pentylamino)butanoyl]amino]-9-phenylnonyl]carbamate;(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-[2-[[2-(4-aminobutyl)-4-oxo-5-[[4-oxo-4-(pentylamino)butanoyl]amino]-6-phenylhexanoyl]amino]ethyl]carbamate;[13-methyl-17-(4-nitrophenoxy)carbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 160906245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).