tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate

C62H68N4O13 — CID 139212136

About tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate (PubChem CID 139212136) has the molecular formula C62H68N4O13 and a molecular weight of 1077.24 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate
• PubChem CID: 139212136
• Molecular Formula: C62H68N4O13
• Molecular Weight: 1077.24 g/mol
• Exact Mass: 1076.48
• IUPAC Name: tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate
• SMILES: 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)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1
• InChI: InChI=1S/C62H68N4O13/c1-61(2,3)78-55(68)31-30-52(57(69)66-56(42-33-45(73-7)35-46(34-42)74-8)41-24-28-43(29-25-41)75-38-54(67)63-36-40-16-10-9-11-17-40)64-58(70)53(32-39-22-26-44(27-23-39)77-60(72)79-62(4,5)6)65-59(71)76-37-51-49-20-14-12-18-47(49)48-19-13-15-21-50(48)51/h9-29,33-35,51-53,56H,30-32,36-38H2,1-8H3,(H,63,67)(H,64,70)(H,65,71)(H,66,69)/t52-,53-,56?/m0/s1
• InChIKey: PYKWSNDWOBYVGC-CKNDXXMMSA-N
• XLogP: 9.68
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.24
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate (CID 139212136) is tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate 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)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1.

What is the InChIKey of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate?

The InChIKey is PYKWSNDWOBYVGC-CKNDXXMMSA-N. The full InChI is InChI=1S/C62H68N4O13/c1-61(2,3)78-55(68)31-30-52(57(69)66-56(42-33-45(73-7)35-46(34-42)74-8)41-24-28-43(29-25-41)75-38-54(67)63-36-40-16-10-9-11-17-40)64-58(70)53(32-39-22-26-44(27-23-39)77-60(72)79-62(4,5)6)65-59(71)76-37-51-49-20-14-12-18-47(49)48-19-13-15-21-50(48)51/h9-29,33-35,51-53,56H,30-32,36-38H2,1-8H3,(H,63,67)(H,64,70)(H,65,71)(H,66,69)/t52-,53-,56?/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate has a molecular weight of 1077.24 g/mol, XLogP of 9.68, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 139212136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).