tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate

C53H79BN6O11 — CID 90184453

About tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate (PubChem CID 90184453) has the molecular formula C53H79BN6O11 and a molecular weight of 987.06 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 90184453
• Molecular Formula: C53H79BN6O11
• Molecular Weight: 987.06 g/mol
• Exact Mass: 986.59
• IUPAC Name: tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H]3COCCCCOC[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
• InChI: InChI=1S/C53H79BN6O11/c1-10-11-16-35-18-20-36(21-19-35)37-22-24-38(25-23-37)46(62)58-40(17-12-13-26-55-50(66)69-51(4,5)6)47(63)60-41-31-67-27-14-15-28-68-32-42(59-45(61)33(2)56-48(41)64)49(65)57-34(3)54-70-44-30-39-29-43(52(39,7)8)53(44,9)71-54/h18-25,33-34,39-44H,10-17,26-32H2,1-9H3,(H,55,66)(H,56,64)(H,57,65)(H,58,62)(H,59,61)(H,60,63)/t33-,34-,39-,40-,41-,42-,43-,44+,53-/m0/s1
• InChIKey: ASEWYSUFNOVXHJ-UZKLNPDJSA-N
• XLogP: 5.56
• TPSA: 220.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.06
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate (CID 90184453) is tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H]3COCCCCOC[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,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is ASEWYSUFNOVXHJ-UZKLNPDJSA-N. The full InChI is InChI=1S/C53H79BN6O11/c1-10-11-16-35-18-20-36(21-19-35)37-22-24-38(25-23-37)46(62)58-40(17-12-13-26-55-50(66)69-51(4,5)6)47(63)60-41-31-67-27-14-15-28-68-32-42(59-45(61)33(2)56-48(41)64)49(65)57-34(3)54-70-44-30-39-29-43(52(39,7)8)53(44,9)71-54/h18-25,33-34,39-44H,10-17,26-32H2,1-9H3,(H,55,66)(H,56,64)(H,57,65)(H,58,62)(H,59,61)(H,60,63)/t33-,34-,39-,40-,41-,42-,43-,44+,53-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[[(3S,6S,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 987.06 g/mol, XLogP of 5.56, 16 rotatable bonds, 6 hydrogen bond donors, and 11 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,9S)-6-methyl-5,8-dioxo-3-[[(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]-1,11-dioxa-4,7-diazacyclopentadec-9-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 90184453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).