tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate

C54H80BN7O10 — CID 90165169

IUPACtert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)NC(=O)[C@H](C)NC3=O)cc2)cc1
InChIInChI=1S/C54H80BN7O10/c1-10-11-16-35-19-21-36(22-20-35)37-23-25-38(26-24-37)47(65)61-41(18-13-15-30-57-51(69)70-52(4,5)6)50(68)62-42-27-28-45(63)56-29-14-12-17-40(60-46(64)33(2)58-48(42)66)49(67)59-34(3)55-71-44-32-39-31-43(53(39,7)8)54(44,9)72-55/h19-26,33-34,39-44H,10-18,27-32H2,1-9H3,(H,56,63)(H,57,69)(H,58,66)(H,59,67)(H,60,64)(H,61,65)(H,62,68)/t33-,34-,39-,40-,41-,42-,43-,44+,54-/m0/s1
InChIKeyAMECSPDQBDCLPH-LHTSPBBXSA-N
MW998.08 g/mol
LogP5.82
Rot. Bonds16

About tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate (PubChem CID 90165169) has the molecular formula C54H80BN7O10 and a molecular weight of 998.08 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate
PubChem CID90165169
Molecular FormulaC54H80BN7O10
Molecular Weight998.08 g/mol
Exact Mass997.61
IUPAC Nametert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)NC(=O)[C@H](C)NC3=O)cc2)cc1
InChIInChI=1S/C54H80BN7O10/c1-10-11-16-35-19-21-36(22-20-35)37-23-25-38(26-24-37)47(65)61-41(18-13-15-30-57-51(69)70-52(4,5)6)50(68)62-42-27-28-45(63)56-29-14-12-17-40(60-46(64)33(2)58-48(42)66)49(67)59-34(3)55-71-44-32-39-31-43(53(39,7)8)54(44,9)72-55/h19-26,33-34,39-44H,10-18,27-32H2,1-9H3,(H,56,63)(H,57,69)(H,58,66)(H,59,67)(H,60,64)(H,61,65)(H,62,68)/t33-,34-,39-,40-,41-,42-,43-,44+,54-/m0/s1
InChIKeyAMECSPDQBDCLPH-LHTSPBBXSA-N
XLogP5.82
TPSA231.39 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.08
LogP ≤ 55.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate 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 tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate (CID 90165169) is tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)NC(=O)[C@H](C)NC3=O)cc2)cc1.
What is the InChIKey of tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is AMECSPDQBDCLPH-LHTSPBBXSA-N. The full InChI is InChI=1S/C54H80BN7O10/c1-10-11-16-35-19-21-36(22-20-35)37-23-25-38(26-24-37)47(65)61-41(18-13-15-30-57-51(69)70-52(4,5)6)50(68)62-42-27-28-45(63)56-29-14-12-17-40(60-46(64)33(2)58-48(42)66)49(67)59-34(3)55-71-44-32-39-31-43(53(39,7)8)54(44,9)72-55/h19-26,33-34,39-44H,10-18,27-32H2,1-9H3,(H,56,63)(H,57,69)(H,58,66)(H,59,67)(H,60,64)(H,61,65)(H,62,68)/t33-,34-,39-,40-,41-,42-,43-,44+,54-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 998.08 g/mol, XLogP of 5.82, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,15S)-3-methyl-2,5,9-trioxo-15-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1,4,10-triazacyclopentadec-6-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 90165169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).