(2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

C48H58FN9O10S — CID 169323057

About (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

(2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (PubChem CID 169323057) has the molecular formula C48H58FN9O10S and a molecular weight of 972.11 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• PubChem CID: 169323057
• Molecular Formula: C48H58FN9O10S
• Molecular Weight: 972.11 g/mol
• Exact Mass: 971.40
• IUPAC Name: (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCNC(=O)CNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C
• InChI: InChI=1S/C48H58FN9O10S/c1-6-48(65)34-20-38-42-32(25-58(38)45(63)33(34)26-68-46(48)64)30(31-19-28(4)35(49)21-37(31)56-42)14-12-18-51-40(60)24-53-43(61)36(50)15-10-11-17-52-44(62)41(27(2)3)57-39(59)16-9-7-8-13-29-22-54-47(55-23-29)69(5,66)67/h19-23,27,36,41,65H,6-7,9-12,14-18,24-26,50H2,1-5H3,(H,51,60)(H,52,62)(H,53,61)(H,57,59)/t36-,41-,48-/m0/s1
• InChIKey: DZJDOVZRAKXQFQ-LRQIUFQRSA-N
• XLogP: 1.86
• TPSA: 283.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.11
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (CID 169323057) is (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCNC(=O)CNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C.

What is the InChIKey of (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The InChIKey is DZJDOVZRAKXQFQ-LRQIUFQRSA-N. The full InChI is InChI=1S/C48H58FN9O10S/c1-6-48(65)34-20-38-42-32(25-58(38)45(63)33(34)26-68-46(48)64)30(31-19-28(4)35(49)21-37(31)56-42)14-12-18-51-40(60)24-53-43(61)36(50)15-10-11-17-52-44(62)41(27(2)3)57-39(59)16-9-7-8-13-29-22-54-47(55-23-29)69(5,66)67/h19-23,27,36,41,65H,6-7,9-12,14-18,24-26,50H2,1-5H3,(H,51,60)(H,52,62)(H,53,61)(H,57,59)/t36-,41-,48-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

(2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide has a molecular weight of 972.11 g/mol, XLogP of 1.86, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 169323057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).