(2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane

C101H119Cl2N15O17S — CID 160816051

About (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane

(2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane (PubChem CID 160816051) has the molecular formula C101H119Cl2N15O17S and a molecular weight of 1918.12 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane
• PubChem CID: 160816051
• Molecular Formula: C101H119Cl2N15O17S
• Molecular Weight: 1918.12 g/mol
• Exact Mass: 1915.80
• IUPAC Name: (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CN)N4C)OOC2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CNC(=O)[C@@H](C)NC(=S)Nc1ccccc1)N4C)OOC2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CNC(=O)[C@H](C)N)N4C)OOC2.ClCCl
• InChI: InChI=1S/C39H44N6O6S.C32H39N5O6.C29H34N4O5.CH2Cl2/c1-7-13-49-36-21(3)26-19-50-51-37(26)32-25(36)16-28-33-31-23(14-20(2)35(48-6)34(31)46)15-27(44(33)5)29(17-40)45(28)30(32)18-41-38(47)22(4)42-39(52)43-24-11-9-8-10-12-24;1-7-8-41-30-16(3)20-14-42-43-31(20)26-19(30)11-22-27-25-18(9-15(2)29(40-6)28(25)38)10-21(36(27)5)23(12-33)37(22)24(26)13-35-32(39)17(4)34;1-6-7-36-28-15(3)18-13-37-38-29(18)24-17(28)10-20-25-23-16(8-14(2)27(35-5)26(23)34)9-19(32(25)4)21(11-30)33(20)22(24)12-31;2-1-3/h7-12,14,22,27-30,33,46H,1,13,15-16,18-19H2,2-6H3,(H,41,47)(H2,42,43,52);7,9,17,21-24,27,38H,1,8,10-11,13-14,34H2,2-6H3,(H,35,39);6,8,19-22,25,34H,1,7,9-10,12-13,31H2,2-5H3;1H2/t22-,27+,28?,29?,30+,33+;17-,21-,22?,23?,24-,27-;19-,20?,21?,22-,25-;/m100./s1
• InChIKey: SEXMLPYAYGABIS-FYDZCVFFSA-N
• XLogP: 11.87
• TPSA: 396.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.12
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane?

The IUPAC name of (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane (CID 160816051) is (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane.

What is the SMILES notation for (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane?

The canonical SMILES for (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CN)N4C)OOC2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CNC(=O)[C@@H](C)NC(=S)Nc1ccccc1)N4C)OOC2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H](C(C#N)N1[C@H]3CNC(=O)[C@H](C)N)N4C)OOC2.ClCCl.

What is the InChIKey of (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane?

The InChIKey is SEXMLPYAYGABIS-FYDZCVFFSA-N. The full InChI is InChI=1S/C39H44N6O6S.C32H39N5O6.C29H34N4O5.CH2Cl2/c1-7-13-49-36-21(3)26-19-50-51-37(26)32-25(36)16-28-33-31-23(14-20(2)35(48-6)34(31)46)15-27(44(33)5)29(17-40)45(28)30(32)18-41-38(47)22(4)42-39(52)43-24-11-9-8-10-12-24;1-7-8-41-30-16(3)20-14-42-43-31(20)26-19(30)11-22-27-25-18(9-15(2)29(40-6)28(25)38)10-21(36(27)5)23(12-33)37(22)24(26)13-35-32(39)17(4)34;1-6-7-36-28-15(3)18-13-37-38-29(18)24-17(28)10-20-25-23-16(8-14(2)27(35-5)26(23)34)9-19(32(25)4)21(11-30)33(20)22(24)12-31;2-1-3/h7-12,14,22,27-30,33,46H,1,13,15-16,18-19H2,2-6H3,(H,41,47)(H2,42,43,52);7,9,17,21-24,27,38H,1,8,10-11,13-14,34H2,2-6H3,(H,35,39);6,8,19-22,25,34H,1,7,9-10,12-13,31H2,2-5H3;1H2/t22-,27+,28?,29?,30+,33+;17-,21-,22?,23?,24-,27-;19-,20?,21?,22-,25-;/m100./s1.

What are the key properties of (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane?

(2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane has a molecular weight of 1918.12 g/mol, XLogP of 11.87, 21 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]propanamide;(1R,13R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile;(2R)-N-[[(1R,13R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-9,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-(phenylcarbamothioylamino)propanamide;dichloromethane is sourced from PubChem (CID 160816051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).