9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal

About 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal

9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal (PubChem CID 178028744) has the molecular formula C34H37F2N5O5S and a molecular weight of 665.76 g/mol. Its IUPAC name is 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal.

Molecular Properties

Compound Name	9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal
PubChem CID	178028744
Molecular Formula	C34H37F2N5O5S
Molecular Weight	665.76 g/mol
Exact Mass	665.25
IUPAC Name	9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal
SMILES	Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)[C@@H](S(C)(=O)=O)CCN(CCCCCCCCC=O)C3=O
InChI	InChI=1S/C34H37F2N5O5S/c1-39-20-26-23-15-24-25(33(43)40(12-10-29(24)47(2,45)46)11-8-6-4-3-5-7-9-13-42)16-28(23)41(32-27(36)14-22(35)18-38-32)19-21-17-37-31(30(21)26)34(39)44/h13-18,20,29,37H,3-12,19H2,1-2H3/t29-/m0/s1
InChIKey	NDCBOGMOHUGJLJ-LJAQVGFWSA-N
XLogP	5.72
TPSA	125.44 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal?

The IUPAC name of 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal (CID 178028744) is 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal.

What is the SMILES notation for 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal?

The canonical SMILES for 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)[C@@H](S(C)(=O)=O)CCN(CCCCCCCCC=O)C3=O.

What is the InChIKey of 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal?

The InChIKey is NDCBOGMOHUGJLJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H37F2N5O5S/c1-39-20-26-23-15-24-25(33(43)40(12-10-29(24)47(2,45)46)11-8-6-4-3-5-7-9-13-42)16-28(23)41(32-27(36)14-22(35)18-38-32)19-21-17-37-31(30(21)26)34(39)44/h13-18,20,29,37H,3-12,19H2,1-2H3/t29-/m0/s1.

What are the key properties of 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal?

9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal has a molecular weight of 665.76 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal is sourced from PubChem (CID 178028744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).