9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C67H75N5O14 — CID 139212135

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)cc(C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccc(OC(=O)OC(C)(C)C)cc2)NC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C67H75N5O14/c1-66(2,3)85-59(74)33-32-55(61(75)71-60(45-36-48(80-7)38-49(37-45)81-8)44-26-30-46(31-27-44)82-41-58(73)68-39-43-17-10-9-11-18-43)69-62(76)56(35-42-24-28-47(29-25-42)84-65(79)86-67(4,5)6)70-63(77)57-23-16-34-72(57)64(78)83-40-54-52-21-14-12-19-50(52)51-20-13-15-22-53(51)54/h9-15,17-22,24-31,36-38,54-57,60H,16,23,32-35,39-41H2,1-8H3,(H,68,73)(H,69,76)(H,70,77)(H,71,75)/t55-,56-,57-,60?/m0/s1
InChIKeyFKBRWVYKVNZBCR-AWTQHULZSA-N
MW1174.36 g/mol
LogP9.67
Rot. Bonds23

About 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139212135) has the molecular formula C67H75N5O14 and a molecular weight of 1174.36 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139212135
Molecular FormulaC67H75N5O14
Molecular Weight1174.36 g/mol
Exact Mass1173.53
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)cc(C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccc(OC(=O)OC(C)(C)C)cc2)NC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C67H75N5O14/c1-66(2,3)85-59(74)33-32-55(61(75)71-60(45-36-48(80-7)38-49(37-45)81-8)44-26-30-46(31-27-44)82-41-58(73)68-39-43-17-10-9-11-18-43)69-62(76)56(35-42-24-28-47(29-25-42)84-65(79)86-67(4,5)6)70-63(77)57-23-16-34-72(57)64(78)83-40-54-52-21-14-12-19-50(52)51-20-13-15-22-53(51)54/h9-15,17-22,24-31,36-38,54-57,60H,16,23,32-35,39-41H2,1-8H3,(H,68,73)(H,69,76)(H,70,77)(H,71,75)/t55-,56-,57-,60?/m0/s1
InChIKeyFKBRWVYKVNZBCR-AWTQHULZSA-N
XLogP9.67
TPSA235.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.36
LogP ≤ 59.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 139212135) is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COc1cc(OC)cc(C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccc(OC(=O)OC(C)(C)C)cc2)NC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FKBRWVYKVNZBCR-AWTQHULZSA-N. The full InChI is InChI=1S/C67H75N5O14/c1-66(2,3)85-59(74)33-32-55(61(75)71-60(45-36-48(80-7)38-49(37-45)81-8)44-26-30-46(31-27-44)82-41-58(73)68-39-43-17-10-9-11-18-43)69-62(76)56(35-42-24-28-47(29-25-42)84-65(79)86-67(4,5)6)70-63(77)57-23-16-34-72(57)64(78)83-40-54-52-21-14-12-19-50(52)51-20-13-15-22-53(51)54/h9-15,17-22,24-31,36-38,54-57,60H,16,23,32-35,39-41H2,1-8H3,(H,68,73)(H,69,76)(H,70,77)(H,71,75)/t55-,56-,57-,60?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1174.36 g/mol, XLogP of 9.67, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139212135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).