(2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide

C59H79N9O7S — CID 171516697

About (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide

(2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide (PubChem CID 171516697) has the molecular formula C59H79N9O7S and a molecular weight of 1058.40 g/mol. Its IUPAC name is (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide
• PubChem CID: 171516697
• Molecular Formula: C59H79N9O7S
• Molecular Weight: 1058.40 g/mol
• Exact Mass: 1057.58
• IUPAC Name: (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CS[C@H](C[C@H](NC(=O)[C@H](C3CCCC3)N(C)C(=O)[C@@H]3OCC[C@@H]3c3ccccc3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)N1C
• InChI: InChI=1S/C59H79N9O7S/c1-9-67-48-22-21-40-30-43(48)45(53(67)44-31-41(34-60-51(44)37(2)73-8)66-27-25-63(5)26-28-66)33-59(3,4)36-75-58(72)46-20-15-24-68(62-46)56(70)47(32-50-64(6)49(40)35-76-50)61-55(69)52(39-18-13-14-19-39)65(7)57(71)54-42(23-29-74-54)38-16-11-10-12-17-38/h10-12,16-17,21-22,30-31,34-35,37,39,42,46-47,50,52,54,62H,9,13-15,18-20,23-29,32-33,36H2,1-8H3,(H,61,69)/t37-,42+,46-,47-,50+,52-,54+/m0/s1
• InChIKey: YHVJRLIDIHCKQH-XDVGGKLUSA-N
• XLogP: 7.57
• TPSA: 154.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.40
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide?

The IUPAC name of (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide (CID 171516697) is (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide.

What is the SMILES notation for (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide?

The canonical SMILES for (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CS[C@H](C[C@H](NC(=O)[C@H](C3CCCC3)N(C)C(=O)[C@@H]3OCC[C@@H]3c3ccccc3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)N1C.

What is the InChIKey of (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide?

The InChIKey is YHVJRLIDIHCKQH-XDVGGKLUSA-N. The full InChI is InChI=1S/C59H79N9O7S/c1-9-67-48-22-21-40-30-43(48)45(53(67)44-31-41(34-60-51(44)37(2)73-8)66-27-25-63(5)26-28-66)33-59(3,4)36-75-58(72)46-20-15-24-68(62-46)56(70)47(32-50-64(6)49(40)35-76-50)61-55(69)52(39-18-13-14-19-39)65(7)57(71)54-42(23-29-74-54)38-16-11-10-12-17-38/h10-12,16-17,21-22,30-31,34-35,37,39,42,46-47,50,52,54,62H,9,13-15,18-20,23-29,32-33,36H2,1-8H3,(H,61,69)/t37-,42+,46-,47-,50+,52-,54+/m0/s1.

What are the key properties of (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide?

(2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide has a molecular weight of 1058.40 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S)-1-cyclopentyl-2-[[(5R,7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-2-oxoethyl]-N-methyl-3-phenyloxolane-2-carboxamide is sourced from PubChem (CID 171516697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).