CID 59873378

C27H37N8O11S — CID 59873378

IUPAC—
SMILESNC(N)=NCCCC1NC(=O)C(c2ccccc2)SCC(C(O)O)NC(=O)C([CH]C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C27H37N8O11S/c28-27(29)30-8-4-7-14-22(41)31-11-18(36)32-15(9-19(37)38)23(42)34-16(10-20(39)40)24(43)35-17(26(45)46)12-47-21(25(44)33-14)13-5-2-1-3-6-13/h1-3,5-6,10,14-17,21,26,45-46H,4,7-9,11-12H2,(H,31,41)(H,32,36)(H,33,44)(H,34,42)(H,35,43)(H,37,38)(H,39,40)(H4,28,29,30)
InChIKeyZEPMQHALZSLLHM-UHFFFAOYSA-N
MW681.71 g/mol
LogP-4.34
Rot. Bonds10

About CID 59873378

CID 59873378 (PubChem CID 59873378) has the molecular formula C27H37N8O11S and a molecular weight of 681.71 g/mol.

Molecular Properties

Compound NameCID 59873378
PubChem CID59873378
Molecular FormulaC27H37N8O11S
Molecular Weight681.71 g/mol
Exact Mass681.23
IUPAC Name—
SMILESNC(N)=NCCCC1NC(=O)C(c2ccccc2)SCC(C(O)O)NC(=O)C([CH]C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C27H37N8O11S/c28-27(29)30-8-4-7-14-22(41)31-11-18(36)32-15(9-19(37)38)23(42)34-16(10-20(39)40)24(43)35-17(26(45)46)12-47-21(25(44)33-14)13-5-2-1-3-6-13/h1-3,5-6,10,14-17,21,26,45-46H,4,7-9,11-12H2,(H,31,41)(H,32,36)(H,33,44)(H,34,42)(H,35,43)(H,37,38)(H,39,40)(H4,28,29,30)
InChIKeyZEPMQHALZSLLHM-UHFFFAOYSA-N
XLogP-4.34
TPSA324.96 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.71
LogP ≤ 5-4.34
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 59873382
CID 59873382
2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 71765789
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
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,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
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-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid
CID 72715028
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
2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470
2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136802
2-[(5S,8R,14R)-5-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136799

Frequently Asked Questions

What is the IUPAC name of CID 59873378?
The IUPAC name of CID 59873378 (CID 59873378) is not available.
What is the SMILES notation for CID 59873378?
The canonical SMILES for CID 59873378 is NC(N)=NCCCC1NC(=O)C(c2ccccc2)SCC(C(O)O)NC(=O)C([CH]C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O.
What is the InChIKey of CID 59873378?
The InChIKey is ZEPMQHALZSLLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N8O11S/c28-27(29)30-8-4-7-14-22(41)31-11-18(36)32-15(9-19(37)38)23(42)34-16(10-20(39)40)24(43)35-17(26(45)46)12-47-21(25(44)33-14)13-5-2-1-3-6-13/h1-3,5-6,10,14-17,21,26,45-46H,4,7-9,11-12H2,(H,31,41)(H,32,36)(H,33,44)(H,34,42)(H,35,43)(H,37,38)(H,39,40)(H4,28,29,30).
What are the key properties of CID 59873378?
CID 59873378 has a molecular weight of 681.71 g/mol, XLogP of -4.34, 10 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59873378 is sourced from PubChem (CID 59873378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).