(2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide

C56H74F3N9O5 — CID 169070026

About (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide

(2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide (PubChem CID 169070026) has the molecular formula C56H74F3N9O5 and a molecular weight of 1010.26 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide
• PubChem CID: 169070026
• Molecular Formula: C56H74F3N9O5
• Molecular Weight: 1010.26 g/mol
• Exact Mass: 1009.58
• IUPAC Name: (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCNC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H74F3N9O5/c1-35(2)49(66-20-17-55(32-66)16-18-60-31-55)51(69)62-46-26-37-9-7-10-38(25-37)39-12-15-47-42(27-39)44(29-54(4,5)34-73-53(71)45-11-8-19-68(63-45)52(46)70)50(67(47)33-56(57,58)59)43-28-41(30-61-48(43)36(3)72-6)65-23-21-64(22-24-65)40-13-14-40/h7,9-10,12,15,25,27-28,30,35-36,40,45-46,49,60,63H,8,11,13-14,16-24,26,29,31-34H2,1-6H3,(H,62,69)/t36-,45-,46-,49-,55-/m0/s1
• InChIKey: MGSTWQXQAULLMO-RDWGKNPISA-N
• XLogP: 7.28
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.26
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide (CID 169070026) is (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCNC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide?

The InChIKey is MGSTWQXQAULLMO-RDWGKNPISA-N. The full InChI is InChI=1S/C56H74F3N9O5/c1-35(2)49(66-20-17-55(32-66)16-18-60-31-55)51(69)62-46-26-37-9-7-10-38(25-37)39-12-15-47-42(27-39)44(29-54(4,5)34-73-53(71)45-11-8-19-68(63-45)52(46)70)50(67(47)33-56(57,58)59)43-28-41(30-61-48(43)36(3)72-6)65-23-21-64(22-24-65)40-13-14-40/h7,9-10,12,15,25,27-28,30,35-36,40,45-46,49,60,63H,8,11,13-14,16-24,26,29,31-34H2,1-6H3,(H,62,69)/t36-,45-,46-,49-,55-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide?

(2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide has a molecular weight of 1010.26 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 169070026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).