tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C109H142F2N14O12 — CID 167212554

About tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 167212554) has the molecular formula C109H142F2N14O12 and a molecular weight of 1878.42 g/mol. Its IUPAC name is tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 167212554
• Molecular Formula: C109H142F2N14O12
• Molecular Weight: 1878.42 g/mol
• Exact Mass: 1877.09
• IUPAC Name: tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(CF)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCNC3)C1)C(=O)N1CC(CCn3c(-c4cccnc4[C@H](C)OC)c4c5cc(ccc53)-c3cc(CF)cc(c3)C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C4)C[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C109H142F2N14O12/c1-13-122-90-30-28-76-54-82(90)84(96(122)80-25-18-37-113-92(80)67(2)133-11)56-106(7,8)66-136-103(131)89-51-69(60-125(118-89)101(129)88(53-71-46-73(59-111)49-78(76)48-71)116-98(126)94(74-21-14-15-22-74)119-42-34-108(62-119)33-39-112-61-108)32-41-123-91-31-29-77-55-83(91)85(97(123)81-26-19-38-114-93(81)68(3)134-12)57-107(9,10)65-135-102(130)86-27-20-40-124(117-86)100(128)87(52-70-45-72(58-110)50-79(77)47-70)115-99(127)95(75-23-16-17-24-75)120-43-35-109(63-120)36-44-121(64-109)104(132)137-105(4,5)6/h18-19,25-26,28-31,37-38,45-50,54-55,67-69,74-75,86-89,94-95,112,117-118H,13-17,20-24,27,32-36,39-44,51-53,56-66H2,1-12H3,(H,115,127)(H,116,126)/t67-,68-,69?,86-,87-,88-,89-,94-,95-,108-,109-/m0/s1
• InChIKey: PLJUJYXSRXNEGC-SUAJKJFOSA-N
• XLogP: 16.18
• TPSA: 277.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.42
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 167212554) is tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(CF)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCNC3)C1)C(=O)N1CC(CCn3c(-c4cccnc4[C@H](C)OC)c4c5cc(ccc53)-c3cc(CF)cc(c3)C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C4)C[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is PLJUJYXSRXNEGC-SUAJKJFOSA-N. The full InChI is InChI=1S/C109H142F2N14O12/c1-13-122-90-30-28-76-54-82(90)84(96(122)80-25-18-37-113-92(80)67(2)133-11)56-106(7,8)66-136-103(131)89-51-69(60-125(118-89)101(129)88(53-71-46-73(59-111)49-78(76)48-71)116-98(126)94(74-21-14-15-22-74)119-42-34-108(62-119)33-39-112-61-108)32-41-123-91-31-29-77-55-83(91)85(97(123)81-26-19-38-114-93(81)68(3)134-12)57-107(9,10)65-135-102(130)86-27-20-40-124(117-86)100(128)87(52-70-45-72(58-110)50-79(77)47-70)115-99(127)95(75-23-16-17-24-75)120-43-35-109(63-120)36-44-121(64-109)104(132)137-105(4,5)6/h18-19,25-26,28-31,37-38,45-50,54-55,67-69,74-75,86-89,94-95,112,117-118H,13-17,20-24,27,32-36,39-44,51-53,56-66H2,1-12H3,(H,115,127)(H,116,126)/t67-,68-,69?,86-,87-,88-,89-,94-,95-,108-,109-/m0/s1.

What are the key properties of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 1878.42 g/mol, XLogP of 16.18, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 167212554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).