(2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate

C141H201F6N15O22 — CID 158261571

About (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate

(2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate (PubChem CID 158261571) has the molecular formula C141H201F6N15O22 and a molecular weight of 2572.23 g/mol. Its IUPAC name is (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 158261571
• Molecular Formula: C141H201F6N15O22
• Molecular Weight: 2572.23 g/mol
• Exact Mass: 2570.50
• IUPAC Name: (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(=O)N1CCC2(CN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc3ccccc3)Cc3ccccc3)C2)C(F)(F)C1.CC(=O)N1CCC2(CN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)Cc3ccccc3)C2)C(F)(F)C1.CC(C)C[C@@H](NC(=O)C(CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CC2(CCNCC2(F)F)C1
• InChI: InChI=1S/C51H73F2N5O9.C49H71F2N5O8.C41H57F2N5O5/c1-34(2)26-40(55-44(62)39(27-36-18-12-10-13-19-36)30-43(61)41(28-37-20-14-11-15-21-37)56-47(65)67-49(7,8)9)42(60)29-38(22-16-17-24-54-46(64)66-48(4,5)6)45(63)58-31-50(32-58)23-25-57(35(3)59)33-51(50,52)53;1-33(2)25-38(40(57)28-36(21-15-16-23-53-44(61)63-46(3,4)5)43(60)56-31-48(32-56)22-24-52-30-49(48,50)51)54-42(59)37(26-34-17-11-9-12-18-34)29-41(58)39(27-35-19-13-10-14-20-35)55-45(62)64-47(6,7)8;1-28(2)20-35(46-38(52)33(21-30-12-6-4-7-13-30)24-36(50)34(45)22-31-14-8-5-9-15-31)37(51)23-32(16-10-11-18-44)39(53)48-25-40(26-48)17-19-47(29(3)49)27-41(40,42)43/h10-15,18-21,34,38-41H,16-17,22-33H2,1-9H3,(H,54,64)(H,55,62)(H,56,65);9-14,17-20,33,36-39,52H,15-16,21-32H2,1-8H3,(H,53,61)(H,54,59)(H,55,62);4-9,12-15,28,32-35H,10-11,16-27,44-45H2,1-3H3,(H,46,52)/t38-,39?,40+,41+;36-,37?,38+,39+;32-,33-,34+,35+/m000/s1
• InChIKey: GHXUWOKJWNMYAR-SNCONKEKSA-N
• XLogP: 18.98
• TPSA: 508.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 61
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2572.23
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate (CID 158261571) is (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate is CC(=O)N1CCC2(CN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc3ccccc3)Cc3ccccc3)C2)C(F)(F)C1.CC(=O)N1CCC2(CN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)Cc3ccccc3)C2)C(F)(F)C1.CC(C)C[C@@H](NC(=O)C(CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CC2(CCNCC2(F)F)C1.

What is the InChIKey of (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is GHXUWOKJWNMYAR-SNCONKEKSA-N. The full InChI is InChI=1S/C51H73F2N5O9.C49H71F2N5O8.C41H57F2N5O5/c1-34(2)26-40(55-44(62)39(27-36-18-12-10-13-19-36)30-43(61)41(28-37-20-14-11-15-21-37)56-47(65)67-49(7,8)9)42(60)29-38(22-16-17-24-54-46(64)66-48(4,5)6)45(63)58-31-50(32-58)23-25-57(35(3)59)33-51(50,52)53;1-33(2)25-38(40(57)28-36(21-15-16-23-53-44(61)63-46(3,4)5)43(60)56-31-48(32-56)22-24-52-30-49(48,50)51)54-42(59)37(26-34-17-11-9-12-18-34)29-41(58)39(27-35-19-13-10-14-20-35)55-45(62)64-47(6,7)8;1-28(2)20-35(46-38(52)33(21-30-12-6-4-7-13-30)24-36(50)34(45)22-31-14-8-5-9-15-31)37(51)23-32(16-10-11-18-44)39(53)48-25-40(26-48)17-19-47(29(3)49)27-41(40,42)43/h10-15,18-21,34,38-41H,16-17,22-33H2,1-9H3,(H,54,64)(H,55,62)(H,56,65);9-14,17-20,33,36-39,52H,15-16,21-32H2,1-8H3,(H,53,61)(H,54,59)(H,55,62);4-9,12-15,28,32-35H,10-11,16-27,44-45H2,1-3H3,(H,46,52)/t38-,39?,40+,41+;36-,37?,38+,39+;32-,33-,34+,35+/m000/s1.

What are the key properties of (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

(2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 2572.23 g/mol, XLogP of 18.98, 61 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(4R,7S)-7-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-11-amino-2-methyl-5-oxoundecan-4-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(5S,8R)-5-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-7-(5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoundecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 158261571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).