N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide

C31H29N5O8S2 — CID 155625275

IUPACN-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide
SMILESCN(CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)CCCSSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C31H29N5O8S2/c1-34(29(39)3-2-8-45-46-28-5-4-20(13-33-28)36(41)42)6-7-35-30-23-11-26-27(44-17-43-26)12-25(23)32-14-24(30)21-9-18(15-37)19(16-38)10-22(21)31(35)40/h4-5,9-14,37-38H,2-3,6-8,15-17H2,1H3
InChIKeyYWPAFYGIIMLHMV-UHFFFAOYSA-N
MW663.73 g/mol
LogP4.40
Rot. Bonds12

About N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide

N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide (PubChem CID 155625275) has the molecular formula C31H29N5O8S2 and a molecular weight of 663.73 g/mol. Its IUPAC name is N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide.

Molecular Properties

Compound NameN-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide
PubChem CID155625275
Molecular FormulaC31H29N5O8S2
Molecular Weight663.73 g/mol
Exact Mass663.15
IUPAC NameN-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide
SMILESCN(CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)CCCSSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C31H29N5O8S2/c1-34(29(39)3-2-8-45-46-28-5-4-20(13-33-28)36(41)42)6-7-35-30-23-11-26-27(44-17-43-26)12-25(23)32-14-24(30)21-9-18(15-37)19(16-38)10-22(21)31(35)40/h4-5,9-14,37-38H,2-3,6-8,15-17H2,1H3
InChIKeyYWPAFYGIIMLHMV-UHFFFAOYSA-N
XLogP4.40
TPSA170.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide?
The IUPAC name of N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide (CID 155625275) is N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide.
What is the SMILES notation for N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide?
The canonical SMILES for N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide is CN(CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)CCCSSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide?
The InChIKey is YWPAFYGIIMLHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O8S2/c1-34(29(39)3-2-8-45-46-28-5-4-20(13-33-28)36(41)42)6-7-35-30-23-11-26-27(44-17-43-26)12-25(23)32-14-24(30)21-9-18(15-37)19(16-38)10-22(21)31(35)40/h4-5,9-14,37-38H,2-3,6-8,15-17H2,1H3.
What are the key properties of N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide?
N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide has a molecular weight of 663.73 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[16,17-bis(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide is sourced from PubChem (CID 155625275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).