CID 58363700

C27H39N7O5 — CID 58363700

IUPAC—
SMILES[H]/N=C(\N)CCCCC1NC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C([CH])NC(=O)CNC1=O
InChIInChI=1S/C27H39N7O5/c1-16(2)23-26(38)32-19(12-8-9-13-21(28)29)25(37)30-15-22(35)31-17(3)24(36)33-20(27(39)34(23)4)14-18-10-6-5-7-11-18/h3,5-7,10-11,16-17,19-20,23H,8-9,12-15H2,1-2,4H3,(H3,28,29)(H,30,37)(H,31,35)(H,32,38)(H,33,36)
InChIKeyFKXFBVPRMYXZTR-UHFFFAOYSA-N
MW541.65 g/mol
LogP-0.50
Rot. Bonds8

About CID 58363700

CID 58363700 (PubChem CID 58363700) has the molecular formula C27H39N7O5 and a molecular weight of 541.65 g/mol.

Molecular Properties

Compound NameCID 58363700
PubChem CID58363700
Molecular FormulaC27H39N7O5
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Name—
SMILES[H]/N=C(\N)CCCCC1NC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C([CH])NC(=O)CNC1=O
InChIInChI=1S/C27H39N7O5/c1-16(2)23-26(38)32-19(12-8-9-13-21(28)29)25(37)30-15-22(35)31-17(3)24(36)33-20(27(39)34(23)4)14-18-10-6-5-7-11-18/h3,5-7,10-11,16-17,19-20,23H,8-9,12-15H2,1-2,4H3,(H3,28,29)(H,30,37)(H,31,35)(H,32,38)(H,33,36)
InChIKeyFKXFBVPRMYXZTR-UHFFFAOYSA-N
XLogP-0.50
TPSA186.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze CID 58363700 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide
CID 158302220
3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone
CID 158265716
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997
3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide
CID 158265715
2-[(2S,5S,8S,11S)-5-benzyl-1-deuterio-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 141475491
2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid
CID 161061790
2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 102015235
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-4-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10603456
2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157204765
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157270793
(3R)-3-benzylpiperazine-2,5-dione
CID 928691

Frequently Asked Questions

What is the IUPAC name of CID 58363700?
The IUPAC name of CID 58363700 (CID 58363700) is not available.
What is the SMILES notation for CID 58363700?
The canonical SMILES for CID 58363700 is [H]/N=C(\N)CCCCC1NC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C([CH])NC(=O)CNC1=O.
What is the InChIKey of CID 58363700?
The InChIKey is FKXFBVPRMYXZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O5/c1-16(2)23-26(38)32-19(12-8-9-13-21(28)29)25(37)30-15-22(35)31-17(3)24(36)33-20(27(39)34(23)4)14-18-10-6-5-7-11-18/h3,5-7,10-11,16-17,19-20,23H,8-9,12-15H2,1-2,4H3,(H3,28,29)(H,30,37)(H,31,35)(H,32,38)(H,33,36).
What are the key properties of CID 58363700?
CID 58363700 has a molecular weight of 541.65 g/mol, XLogP of -0.50, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58363700 is sourced from PubChem (CID 58363700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).