(3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C47H60IN5O7S — CID 143661618

About (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 143661618) has the molecular formula C47H60IN5O7S and a molecular weight of 966.00 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 143661618
• Molecular Formula: C47H60IN5O7S
• Molecular Weight: 966.00 g/mol
• Exact Mass: 965.33
• IUPAC Name: (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• SMILES: C=C[C@H](I)C(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(Sc4ccccc4)nc3cc1OC)O2)C(=O)NCCC1CC1
• InChI: InChI=1S/C47H60IN5O7S/c1-5-35(48)42(44(55)49-22-20-29-18-19-29)51-43(54)37-24-32-27-53(37)45(56)41(30-13-8-6-9-14-30)52-46(57)59-28-47(2,3)21-12-15-31-23-34-36(25-38(31)58-4)50-40(26-39(34)60-32)61-33-16-10-7-11-17-33/h5,7,10-11,16-17,23,25-26,29-30,32,35,37,41-42H,1,6,8-9,12-15,18-22,24,27-28H2,2-4H3,(H,49,55)(H,51,54)(H,52,57)/t32-,35+,37+,41+,42?/m1/s1
• InChIKey: HQCGNBURZBVHHU-PRUPPVIMSA-N
• XLogP: 8.17
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.00
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 143661618) is (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@H](I)C(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(Sc4ccccc4)nc3cc1OC)O2)C(=O)NCCC1CC1.

What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is HQCGNBURZBVHHU-PRUPPVIMSA-N. The full InChI is InChI=1S/C47H60IN5O7S/c1-5-35(48)42(44(55)49-22-20-29-18-19-29)51-43(54)37-24-32-27-53(37)45(56)41(30-13-8-6-9-14-30)52-46(57)59-28-47(2,3)21-12-15-31-23-34-36(25-38(31)58-4)50-40(26-39(34)60-32)61-33-16-10-7-11-17-33/h5,7,10-11,16-17,23,25-26,29-30,32,35,37,41-42H,1,6,8-9,12-15,18-22,24,27-28H2,2-4H3,(H,49,55)(H,51,54)(H,52,57)/t32-,35+,37+,41+,42?/m1/s1.

What are the key properties of (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 966.00 g/mol, XLogP of 8.17, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-cyclohexyl-N-[(3S)-1-(2-cyclopropylethylamino)-3-iodo-1-oxopent-4-en-2-yl]-18-methoxy-13,13-dimethyl-7,10-dioxo-22-phenylsulfanyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 143661618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).