[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium

C30H32N5O7S+ — CID 58787865

IUPAC[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)NCC(=O)N[C@@H](CCC[NH3+])COC(N)=O)cc1C(=O)O
InChIInChI=1S/C30H31N5O7S/c1-16-4-7-21-24(11-16)42-25-13-19(36)6-9-22(25)27(21)20-8-5-17(12-23(20)28(38)39)35-30(43)33-14-26(37)34-18(3-2-10-31)15-41-29(32)40/h4-9,11-13,18,36H,1-3,10,14-15,31H2,(H2,32,40)(H,34,37)(H,38,39)(H2,33,35,43)/p+1/t18-/m0/s1
InChIKeyOKCGVRHOGLJYII-SFHVURJKSA-O
MW606.68 g/mol
LogP0.74
Rot. Bonds11

About [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium

[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium (PubChem CID 58787865) has the molecular formula C30H32N5O7S+ and a molecular weight of 606.68 g/mol. Its IUPAC name is [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium.

Molecular Properties

Compound Name[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium
PubChem CID58787865
Molecular FormulaC30H32N5O7S+
Molecular Weight606.68 g/mol
Exact Mass606.20
IUPAC Name[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)NCC(=O)N[C@@H](CCC[NH3+])COC(N)=O)cc1C(=O)O
InChIInChI=1S/C30H31N5O7S/c1-16-4-7-21-24(11-16)42-25-13-19(36)6-9-22(25)27(21)20-8-5-17(12-23(20)28(38)39)35-30(43)33-14-26(37)34-18(3-2-10-31)15-41-29(32)40/h4-9,11-13,18,36H,1-3,10,14-15,31H2,(H2,32,40)(H,34,37)(H,38,39)(H2,33,35,43)/p+1/t18-/m0/s1
InChIKeyOKCGVRHOGLJYII-SFHVURJKSA-O
XLogP0.74
TPSA199.88 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 50.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium?
The IUPAC name of [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium (CID 58787865) is [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium.
What is the SMILES notation for [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium?
The canonical SMILES for [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium is C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)NCC(=O)N[C@@H](CCC[NH3+])COC(N)=O)cc1C(=O)O.
What is the InChIKey of [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium?
The InChIKey is OKCGVRHOGLJYII-SFHVURJKSA-O. The full InChI is InChI=1S/C30H31N5O7S/c1-16-4-7-21-24(11-16)42-25-13-19(36)6-9-22(25)27(21)20-8-5-17(12-23(20)28(38)39)35-30(43)33-14-26(37)34-18(3-2-10-31)15-41-29(32)40/h4-9,11-13,18,36H,1-3,10,14-15,31H2,(H2,32,40)(H,34,37)(H,38,39)(H2,33,35,43)/p+1/t18-/m0/s1.
What are the key properties of [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium?
[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium has a molecular weight of 606.68 g/mol, XLogP of 0.74, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium is sourced from PubChem (CID 58787865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).