(2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide

C28H33N9O8 — CID 56650315

IUPAC(2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
SMILESC=CC[C@@H]1NC(=O)/C=C\C(=O)N[C@H](C(N)=O)CCNC(=O)[C@H](CNC(=O)c2cnccn2)NC(=O)[C@H](Cc2ccco2)NC1=O
InChIInChI=1S/C28H33N9O8/c1-2-4-18-27(43)36-19(13-16-5-3-12-45-16)28(44)37-21(15-33-25(41)20-14-30-10-11-31-20)26(42)32-9-8-17(24(29)40)34-22(38)6-7-23(39)35-18/h2-3,5-7,10-12,14,17-19,21H,1,4,8-9,13,15H2,(H2,29,40)(H,32,42)(H,33,41)(H,34,38)(H,35,39)(H,36,43)(H,37,44)/b7-6-/t17-,18-,19-,21-/m0/s1
InChIKeyZKZOMBCEWUDDFM-QXTJWYCMSA-N
MW623.63 g/mol
LogP-2.88
Rot. Bonds8

About (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide

(2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide (PubChem CID 56650315) has the molecular formula C28H33N9O8 and a molecular weight of 623.63 g/mol. Its IUPAC name is (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
PubChem CID56650315
Molecular FormulaC28H33N9O8
Molecular Weight623.63 g/mol
Exact Mass623.25
IUPAC Name(2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
SMILESC=CC[C@@H]1NC(=O)/C=C\C(=O)N[C@H](C(N)=O)CCNC(=O)[C@H](CNC(=O)c2cnccn2)NC(=O)[C@H](Cc2ccco2)NC1=O
InChIInChI=1S/C28H33N9O8/c1-2-4-18-27(43)36-19(13-16-5-3-12-45-16)28(44)37-21(15-33-25(41)20-14-30-10-11-31-20)26(42)32-9-8-17(24(29)40)34-22(38)6-7-23(39)35-18/h2-3,5-7,10-12,14,17-19,21H,1,4,8-9,13,15H2,(H2,29,40)(H,32,42)(H,33,41)(H,34,38)(H,35,39)(H,36,43)(H,37,44)/b7-6-/t17-,18-,19-,21-/m0/s1
InChIKeyZKZOMBCEWUDDFM-QXTJWYCMSA-N
XLogP-2.88
TPSA256.61 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 5-2.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide with MolForge

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Related Compounds

2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
CID 75244772
(2S,5S,8S,13S,16Z)-2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-8-(2-methylsulfonylethyl)-3,6,9,15,18-pentaoxo-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
CID 46939732
N-[2-(furan-2-yl)ethyl]pyrazine-2-carboxamide
CID 110745469
N-(azetidin-3-ylmethyl)pyrazine-2-carboxamide
CID 127017038
N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-12,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-6-yl]methyl]quinoxaline-2-carboxamide
CID 155557198
N-[[(22S)-18-(aminomethyl)-22-carbamoyl-2,5,8,11,14,17,20-heptaoxo-3,15-bis[(quinoxaline-2-carbonylamino)methyl]-1,4,7,10,13,16,19-heptazacyclodocos-9-yl]methyl]quinoxaline-2-carboxamide
CID 155522587
N-(2-amino-2-oxoethyl)pyrazine-2-carboxamide
CID 14101204
N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]furan-2-carboxamide
CID 170856265
N-[[(4aR,7S,7aR)-4-(2-hydroxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide
CID 124520953
N-(furan-2-ylmethyl)-1-(pyrazine-2-carbonyl)azetidine-3-carboxamide
CID 71785666
(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
CID 56593379
N-[(4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyrazine-2-carboxamide
CID 134071566

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
The IUPAC name of (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide (CID 56650315) is (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide.
What is the SMILES notation for (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
The canonical SMILES for (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide is C=CC[C@@H]1NC(=O)/C=C\C(=O)N[C@H](C(N)=O)CCNC(=O)[C@H](CNC(=O)c2cnccn2)NC(=O)[C@H](Cc2ccco2)NC1=O.
What is the InChIKey of (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
The InChIKey is ZKZOMBCEWUDDFM-QXTJWYCMSA-N. The full InChI is InChI=1S/C28H33N9O8/c1-2-4-18-27(43)36-19(13-16-5-3-12-45-16)28(44)37-21(15-33-25(41)20-14-30-10-11-31-20)26(42)32-9-8-17(24(29)40)34-22(38)6-7-23(39)35-18/h2-3,5-7,10-12,14,17-19,21H,1,4,8-9,13,15H2,(H2,29,40)(H,32,42)(H,33,41)(H,34,38)(H,35,39)(H,36,43)(H,37,44)/b7-6-/t17-,18-,19-,21-/m0/s1.
What are the key properties of (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?
(2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide has a molecular weight of 623.63 g/mol, XLogP of -2.88, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,13S,16Z)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-2-prop-2-enyl-8-[(pyrazine-2-carbonylamino)methyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide is sourced from PubChem (CID 56650315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).