CID 59873382

C26H37N8O10S — CID 59873382

IUPAC—
SMILESNC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(O)O)NC(=O)C([CH]C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C26H37N8O10S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-45-12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,9,15-18,25,35,43-44H,1-2,7-8,10-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H4,27,28,29)
InChIKeyZWUZYQMSXVTXQN-UHFFFAOYSA-N
MW653.70 g/mol
LogP-4.61
Rot. Bonds9

About CID 59873382

CID 59873382 (PubChem CID 59873382) has the molecular formula C26H37N8O10S and a molecular weight of 653.70 g/mol.

Molecular Properties

Compound NameCID 59873382
PubChem CID59873382
Molecular FormulaC26H37N8O10S
Molecular Weight653.70 g/mol
Exact Mass653.24
IUPAC Name—
SMILESNC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(O)O)NC(=O)C([CH]C(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C26H37N8O10S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-45-12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,9,15-18,25,35,43-44H,1-2,7-8,10-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H4,27,28,29)
InChIKeyZWUZYQMSXVTXQN-UHFFFAOYSA-N
XLogP-4.61
TPSA307.89 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.70
LogP ≤ 5-4.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 59873378
CID 59873378
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
CID 102412277
2-[3-[(2S,5S,8R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 11039898
2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10887101
2-[3-[(2S,5R,8S,14S)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10974628
2-[3-[(2R,5S,8R,14S)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 11227934
2-[3-[(2R,5S,8R,11R)-11-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10897898
2-[3-[(2S,5R,8R,14R)-5-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10876341
2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 163476548
2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 72736741
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

Frequently Asked Questions

What is the IUPAC name of CID 59873382?
The IUPAC name of CID 59873382 (CID 59873382) is not available.
What is the SMILES notation for CID 59873382?
The canonical SMILES for CID 59873382 is NC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(O)O)NC(=O)C([CH]C(=O)O)NC(=O)CNC1=O.
What is the InChIKey of CID 59873382?
The InChIKey is ZWUZYQMSXVTXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N8O10S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-45-12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,9,15-18,25,35,43-44H,1-2,7-8,10-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H4,27,28,29).
What are the key properties of CID 59873382?
CID 59873382 has a molecular weight of 653.70 g/mol, XLogP of -4.61, 9 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59873382 is sourced from PubChem (CID 59873382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).