tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C47H61N7O6S — CID 176791368

About tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 176791368) has the molecular formula C47H61N7O6S and a molecular weight of 852.12 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 176791368
• Molecular Formula: C47H61N7O6S
• Molecular Weight: 852.12 g/mol
• Exact Mass: 851.44
• IUPAC Name: tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: CCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(CCCOCCNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
• InChI: InChI=1S/C47H61N7O6S/c1-6-7-17-39-52-41-42(43-37(50-44(41)48)26-30(2)61-43)54(39)28-31-18-22-53(23-19-31)21-12-24-58-25-20-49-45(56)38(27-40(55)60-47(3,4)5)51-46(57)59-29-36-34-15-10-8-13-32(34)33-14-9-11-16-35(33)36/h8-11,13-16,26,31,36,38H,6-7,12,17-25,27-29H2,1-5H3,(H2,48,50)(H,49,56)(H,51,57)/t38-/m0/s1
• InChIKey: XTBXUTVXDMMFTD-LHEWISCISA-N
• XLogP: 7.75
• TPSA: 162.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.12
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 176791368) is tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is CCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(CCCOCCNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.

What is the InChIKey of tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The InChIKey is XTBXUTVXDMMFTD-LHEWISCISA-N. The full InChI is InChI=1S/C47H61N7O6S/c1-6-7-17-39-52-41-42(43-37(50-44(41)48)26-30(2)61-43)54(39)28-31-18-22-53(23-19-31)21-12-24-58-25-20-49-45(56)38(27-40(55)60-47(3,4)5)51-46(57)59-29-36-34-15-10-8-13-32(34)33-14-9-11-16-35(33)36/h8-11,13-16,26,31,36,38H,6-7,12,17-25,27-29H2,1-5H3,(H2,48,50)(H,49,56)(H,51,57)/t38-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 852.12 g/mol, XLogP of 7.75, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 176791368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).