trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide

C35H55N9O10S — CID 118055835

IUPACtrans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
SMILESC=C1N[C@@H](CO)C(=O)NC(C(=O)N[C@@H](CO)C(=O)C(=O)[C@H](Cc2ccccc2)NN)CCCCNC(=O)CCC(NN[C@H](C=O)CO)C(=O)N[C@H]1CCSC
InChIInChI=1S/C35H55N9O10S/c1-21-24(13-15-55-2)39-34(53)26(44-43-23(17-45)18-46)11-12-30(49)37-14-7-6-10-25(40-35(54)29(20-48)38-21)33(52)41-28(19-47)32(51)31(50)27(42-36)16-22-8-4-3-5-9-22/h3-5,8-9,17,23-29,38,42-44,46-48H,1,6-7,10-16,18-20,36H2,2H3,(H,37,49)(H,39,53)(H,40,54)(H,41,52)/t23-,24+,25?,26?,27+,28+,29+/m1/s1
InChIKeyJBODIUWKNYSHGS-OPLGVYHNSA-N
MW793.94 g/mol
LogP-4.03
Rot. Bonds18

About trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide

trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide (PubChem CID 118055835) has the molecular formula C35H55N9O10S and a molecular weight of 793.94 g/mol. Its IUPAC name is trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide.

Molecular Properties

Compound Nametrans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
PubChem CID118055835
Molecular FormulaC35H55N9O10S
Molecular Weight793.94 g/mol
Exact Mass793.38
IUPAC Nametrans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide
SMILESC=C1N[C@@H](CO)C(=O)NC(C(=O)N[C@@H](CO)C(=O)C(=O)[C@H](Cc2ccccc2)NN)CCCCNC(=O)CCC(NN[C@H](C=O)CO)C(=O)N[C@H]1CCSC
InChIInChI=1S/C35H55N9O10S/c1-21-24(13-15-55-2)39-34(53)26(44-43-23(17-45)18-46)11-12-30(49)37-14-7-6-10-25(40-35(54)29(20-48)38-21)33(52)41-28(19-47)32(51)31(50)27(42-36)16-22-8-4-3-5-9-22/h3-5,8-9,17,23-29,38,42-44,46-48H,1,6-7,10-16,18-20,36H2,2H3,(H,37,49)(H,39,53)(H,40,54)(H,41,52)/t23-,24+,25?,26?,27+,28+,29+/m1/s1
InChIKeyJBODIUWKNYSHGS-OPLGVYHNSA-N
XLogP-4.03
TPSA302.44 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.94
LogP ≤ 5-4.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The IUPAC name of trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide (CID 118055835) is trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide.
What is the SMILES notation for trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The canonical SMILES for trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide is C=C1N[C@@H](CO)C(=O)NC(C(=O)N[C@@H](CO)C(=O)C(=O)[C@H](Cc2ccccc2)NN)CCCCNC(=O)CCC(NN[C@H](C=O)CO)C(=O)N[C@H]1CCSC.
What is the InChIKey of trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
The InChIKey is JBODIUWKNYSHGS-OPLGVYHNSA-N. The full InChI is InChI=1S/C35H55N9O10S/c1-21-24(13-15-55-2)39-34(53)26(44-43-23(17-45)18-46)11-12-30(49)37-14-7-6-10-25(40-35(54)29(20-48)38-21)33(52)41-28(19-47)32(51)31(50)27(42-36)16-22-8-4-3-5-9-22/h3-5,8-9,17,23-29,38,42-44,46-48H,1,6-7,10-16,18-20,36H2,2H3,(H,37,49)(H,39,53)(H,40,54)(H,41,52)/t23-,24+,25?,26?,27+,28+,29+/m1/s1.
What are the key properties of trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide?
trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide has a molecular weight of 793.94 g/mol, XLogP of -4.03, 18 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-N-[(2S,5S)-5-hydrazinyl-1-hydroxy-3,4-dioxo-6-phenylhexan-2-yl]-5-(hydroxymethyl)-17-[2-[(2S)-1-hydroxy-3-oxopropan-2-yl]hydrazinyl]-3-methylidene-2-(2-methylsulfanylethyl)-6,14,18-trioxo-1,4,7,13-tetrazacyclooctadecane-8-carboxamide is sourced from PubChem (CID 118055835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).